1-{1-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 340763
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C(n1cnc2c1cccc2)C)NC1CC1
• InChI: InChI=1S/C24H33N5O2/c1-17(29-16-25-21-4-2-3-5-22(21)29)24(31)28-14-10-20(11-15-28)27-12-8-18(9-13-27)23(30)26-19-6-7-19/h2-5,16-20H,6-15H2,1H3,(H,26,30)
• InChIKey: BVOYDGQNAXEHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-[2-(1H-benzimidazol-1-yl)propanoyl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4217052
• LogD (pH = 7.4): -0.705224
• Log P: 1.1525519
• 摩尔折射率: 119.8224 cm^3
• 极化性: 47.707436 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.66
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5