N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide

• ChemBase ID: 555176
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C1(C(=O)NCC2CCN(Cc3cc(c(cc3)OC)O)CC2)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(CC1)CNC(=O)C1CC1
• InChI: InChI=1S/C18H26N2O3/c1-23-17-5-2-14(10-16(17)21)12-20-8-6-13(7-9-20)11-19-18(22)15-3-4-15/h2,5,10,13,15,21H,3-4,6-9,11-12H2,1H3,(H,19,22)
• InChIKey: YNTUEHXRACWUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• Synonyms: N-{[1-(3-hydroxy-4-methoxybenzyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75514793
• LogD (pH = 7.4): 1.0083233
• Log P: 1.6217527
• Molar Refractivity: 90.0876 cm^3
• Polarizability: 34.983345 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.02
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6