N-(4-methoxy-2-methylphenyl)-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 360070
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-19-17-22(31-2)11-12-23(19)27-24(29)13-10-20-7-6-16-28(18-20)25(30)26(14-15-26)21-8-4-3-5-9-21/h3-5,8-9,11-12,17,20H,6-7,10,13-16,18H2,1-2H3,(H,27,29)
• InChIKey: JKVQGKQHVKQIJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[(1-phenylcyclopropyl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4609647
• LogD (pH = 7.4): 4.4609647
• Log P: 4.4609647
• Molar Refractivity: 123.5172 cm^3
• Polarizability: 47.249367 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -5.91
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6