N,N-dimethyl-3-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 522688
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)C2CN(C(=O)N(C)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H29N5O3/c1-23(2)21(29)25-11-5-6-15(14-25)19(27)24-12-9-16(10-13-24)26-18-8-4-3-7-17(18)22-20(26)28/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3,(H,22,28)
• InChIKey: ZCSOZOZALJHJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42734268
• LogD (pH = 7.4): 0.42734212
• Log P: 0.42734343
• 摩尔折射率: 111.1466 cm^3
• 极化性: 41.673714 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.28
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 2