N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide

• ChemBase ID: 545859
• Molecular Formular: C25H39N3O2
• Molecular Mass: 413.59606
• Monoisotopic Mass: 413.3042275
• SMILES: N1(C(CNC(=O)CCC2CCN(CC2)C/C=C/c2ccc(cc2)OC)CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C25H39N3O2/c1-3-28-17-5-7-23(28)20-26-25(29)13-10-22-14-18-27(19-15-22)16-4-6-21-8-11-24(30-2)12-9-21/h4,6,8-9,11-12,22-23H,3,5,7,10,13-20H2,1-2H3,(H,26,29)/b6-4+
• InChIKey: QRQHFTHLYMULII-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.204277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8653724
• LogD (pH = 7.4): 0.4724331
• Log P: 3.3309183
• Molar Refractivity: 125.6383 cm^3
• Polarizability: 48.64843 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -3.54
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8