(2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 604519
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: N1(CC(CN(Cc2c3OCOc3ccc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: C1CCN(CC1)CCN(Cc1cccc2c1OCO2)CC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C26H41N3O2/c1-4-13-27(14-5-1)16-17-28(20-23-9-6-12-25-26(23)31-21-30-25)18-22-8-7-15-29(19-22)24-10-2-3-11-24/h6,9,12,22,24H,1-5,7-8,10-11,13-21H2
• InChIKey: HZYUKNXZFFEUQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: (1,3-benzodioxol-4-ylmethyl)[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4327013
• LogD (pH = 7.4): -0.27938205
• Log P: 4.290552
• 摩尔折射率: 127.1122 cm^3
• 极化性: 50.188305 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.09
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8