2-(1H-1,3-benzodiazol-1-yl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 448667
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H35N5O2/c1-19(30-18-26-22-6-2-3-7-23(22)30)24(31)29-16-10-21(11-17-29)27-14-8-20(9-15-27)25(32)28-12-4-5-13-28/h2-3,6-7,18-21H,4-5,8-17H2,1H3
• InChIKey: JJIQXDNVYIRZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1'-[2-(1H-benzimidazol-1-yl)propanoyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2300646
• LogD (pH = 7.4): -0.47032705
• Log P: 1.3164608
• 摩尔折射率: 125.0489 cm^3
• 极化性: 49.550365 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -2.79
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4