N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 349071
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)23-9-7-15(8-10-23)18(24)20-12-14-5-6-16-17(11-14)22(4)19(25)21(16)3/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,20,24)
• InChIKey: HBBITKSVBJYLNH-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]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.511586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9343312
• LogD (pH = 7.4): -0.6178793
• Log P: 1.440032
• 摩尔折射率: 99.0375 cm^3
• 极化性: 37.85985 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 4