1-ethyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 652194
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C1CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-23-13-14(10-11-18(23)24)19(25)20-12-6-9-17-21-15-7-4-5-8-16(15)22(17)2/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,20,25)
• InChIKey: VVZZPSIFMAFHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.805943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8898733
• LogD (pH = 7.4): 1.071139
• Log P: 1.0740765
• 摩尔折射率: 96.5102 cm^3
• 极化性: 38.347637 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6