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

• ChemBase编号: 669155
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H24N4O3/c1-21-15-6-4-3-5-14(15)20-16(21)11-19-18(24)13-7-8-17(23)22(12-13)9-10-25-2/h3-6,13H,7-12H2,1-2H3,(H,19,24)
• InChIKey: FGKVALHFMZJKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.591842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05021012
• LogD (pH = 7.4): 0.14328098
• Log P: 0.14461917
• 摩尔折射率: 93.3507 cm^3
• 极化性: 37.201305 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5