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

• ChemBase编号: 479372
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CN(C(=O)CC1)Cc1ncccc1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H25N5O3/c1-25-18-8-6-15(11-19(18)26(2)22(25)30)12-24-21(29)16-7-9-20(28)27(13-16)14-17-5-3-4-10-23-17/h3-6,8,10-11,16H,7,9,12-14H2,1-2H3,(H,24,29)
• InChIKey: MWBUSPSGMUJAPE-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-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.058115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44124258
• LogD (pH = 7.4): 0.45870134
• Log P: 0.45892888
• 摩尔折射率: 111.2751 cm^3
• 极化性: 42.574604 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -4.01
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5