N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide

• ChemBase ID: 335728
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C27H34N4O3/c1-20-25(17-29-26(32)19-30-13-4-3-5-14-30)24-12-15-31(18-22(24)16-28-20)27(33)11-8-21-6-9-23(34-2)10-7-21/h6-11,16H,3-5,12-15,17-19H2,1-2H3,(H,29,32)/b11-8+
• InChIKey: IZDRWFNNILEHAQ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(piperidin-1-yl)acetamide
• Synonyms: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20636919
• LogD (pH = 7.4): 1.5689474
• Log P: 1.9833635
• Molar Refractivity: 134.9837 cm^3
• Polarizability: 51.39385 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.57
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6