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

• ChemBase编号: 775779
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)C
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)C(n1cnc2c1cccc2)C)C
• InChI: InChI=1S/C24H35N5O2/c1-17(2)26-23(30)19-8-12-27(13-9-19)20-10-14-28(15-11-20)24(31)18(3)29-16-25-21-6-4-5-7-22(21)29/h4-7,16-20H,8-15H2,1-3H3,(H,26,30)
• InChIKey: JWQXYUDCUCBJKD-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(1,3-benzodiazol-1-yl)propanoyl]piperidin-4-yl}-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[2-(1H-benzimidazol-1-yl)propanoyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1138868
• LogD (pH = 7.4): -0.39740553
• Log P: 1.4603703
• 摩尔折射率: 121.7786 cm^3
• 极化性: 48.438522 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: 0.38
• LOG S: -3.68
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4