N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-propanoylpiperidine-3-carboxamide

• ChemBase编号: 829036
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)CC)CCC1)cc2)C)C
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-18(24)23-9-5-6-15(12-23)19(25)20-11-14-7-8-17-16(10-14)21-13(2)22(17)3/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,20,25)
• InChIKey: KEVBILJCTPSAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.0988699
• Log P: 1.1208233
• 摩尔折射率: 96.6935 cm^3
• 极化性: 38.264248 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.610626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4618007

Provided by Chembridge

• Log P: 1.09
• LOG S: -2.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1