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

• ChemBase编号: 555176
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)cyclopropanecarboxamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)piperidin-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.86106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75514793
• LogD (pH = 7.4): 1.0083233
• Log P: 1.6217527
• 摩尔折射率: 90.0876 cm^3
• 极化性: 34.983345 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6