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

• ChemBase编号: 527226
• 分子式: C27H37N5
• 平均质量: 431.61618
• 单一同位素质量: 431.30489621
• SMILES: c1(nc2c(n1CC)cccc2)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CCn1c(CN(Cc2cccnc2)CC2CCN(CC2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C27H37N5/c1-2-32-26-12-6-5-11-25(26)29-27(32)21-30(20-23-8-7-15-28-18-23)19-22-13-16-31(17-14-22)24-9-3-4-10-24/h5-8,11-12,15,18,22,24H,2-4,9-10,13-14,16-17,19-21H2,1H3
• InChIKey: SBMNFIOJLLMDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(1-ethyl-1,3-benzodiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9955616
• LogD (pH = 7.4): 1.2505155
• Log P: 4.2034607
• 摩尔折射率: 131.6215 cm^3
• 极化性: 52.558937 Å^3
• 极化表面积: 37.19 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: 4.1
• LOG S: -3.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7