N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)cyclopentanecarboxamide

• ChemBase编号: 339137
• 分子式: C24H38N2O2
• 平均质量: 386.57072
• 单一同位素质量: 386.29332847
• SMILES: N(C(=O)C1CCCC1)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C1CCCC1)CC(C)C
• InChI: InChI=1S/C24H38N2O2/c1-19(2)16-26(24(27)21-8-4-5-9-21)17-20-12-14-25(15-13-20)18-22-10-6-7-11-23(22)28-3/h6-7,10-11,19-21H,4-5,8-9,12-18H2,1-3H3
• InChIKey: FDKJMGPMZRHVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)cyclopentanecarboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)cyclopentanecarboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5908008
• LogD (pH = 7.4): 3.3555558
• Log P: 4.384509
• 摩尔折射率: 115.9496 cm^3
• 极化性: 45.44077 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6