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

• ChemBase编号: 434136
• 分子式: C27H43N5
• 平均质量: 437.66382
• 单一同位素质量: 437.3518464
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1
• Canonical SMILES: Cn1c(CN(CC2CCCN(C2)C2CCCC2)CCN2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C27H43N5/c1-29-26-14-6-5-13-25(26)28-27(29)22-31(19-18-30-15-7-2-8-16-30)20-23-10-9-17-32(21-23)24-11-3-4-12-24/h5-6,13-14,23-24H,2-4,7-12,15-22H2,1H3
• InChIKey: RRQXEYZLLSAJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-3-yl)methyl][(1-methyl-1H-1,3-benzodiazol-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: [(1-cyclopentylpiperidin-3-yl)methyl][(1-methyl-1,3-benzodiazol-2-yl)methyl][2-(piperidin-1-yl)ethyl]amine
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.481971
• LogD (pH = 7.4): -0.26922786
• Log P: 4.2504196
• 摩尔折射率: 134.4795 cm^3
• 极化性: 53.873688 Å^3
• 极化表面积: 27.54 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: -2.98
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8