N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 415792
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C23H27N5O3/c1-26-19-8-6-16(13-20(19)27(2)23(26)31)14-25-22(30)17-7-9-21(29)28(15-17)12-10-18-5-3-4-11-24-18/h3-6,8,11,13,17H,7,9-10,12,14-15H2,1-2H3,(H,25,30)
• InChIKey: MPIQUQCTJOCPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.079676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6519687
• LogD (pH = 7.4): 0.69535714
• Log P: 0.6959416
• 摩尔折射率: 115.9745 cm^3
• 极化性: 44.412895 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.49
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6