N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide

• ChemBase编号: 675646
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)C1CCCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1CCCC1)CCN(C)C
• InChI: InChI=1S/C24H39N3O2/c1-25(2)15-16-27(24(28)21-10-4-5-11-21)18-20-9-8-14-26(17-20)19-22-12-6-7-13-23(22)29-3/h6-7,12-13,20-21H,4-5,8-11,14-19H2,1-3H3
• InChIKey: ZAHZDUBFDVLZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopentanecarboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4702098
• LogD (pH = 7.4): 1.0468342
• Log P: 3.2004073
• 摩尔折射率: 120.1257 cm^3
• 极化性: 46.96517 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.6
• LOG S: -1.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7