N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 738528
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1ccc(cc1)C1CNCCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H26N4O2/c1-25-19-10-5-15(12-20(19)26(2)22(25)28)13-24-21(27)17-8-6-16(7-9-17)18-4-3-11-23-14-18/h5-10,12,18,23H,3-4,11,13-14H2,1-2H3,(H,24,27)
• InChIKey: DYOACDRZEMAEQS-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]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.093433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0011579
• LogD (pH = 7.4): -0.2896935
• Log P: 2.2172163
• 摩尔折射率: 110.1583 cm^3
• 极化性: 41.629536 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 68.06 Å^2
• 可自由旋转的化学键: 4