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

• ChemBase ID: 469062
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: N1(C(=O)CCc2c(OC)cccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)CN1CCCCC1)C
• InChI: InChI=1S/C27H36N4O3/c1-20-24(17-29-26(32)19-30-13-6-3-7-14-30)23-12-15-31(18-22(23)16-28-20)27(33)11-10-21-8-4-5-9-25(21)34-2/h4-5,8-9,16H,3,6-7,10-15,17-19H2,1-2H3,(H,29,32)
• InChIKey: NVKMHWLOKSWSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28691205
• LogD (pH = 7.4): 1.4884208
• Log P: 1.90284
• Molar Refractivity: 133.8904 cm^3
• Polarizability: 51.562977 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -4.15
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7