1-cyclopropyl-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 349399
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(CC(C(=O)N(Cc2nc3c([nH]2)c(ccc3)C)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1nc2c([nH]1)c(C)ccc2)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-12-4-3-5-15-18(12)21-16(20-15)11-22(2)19(25)13-6-9-17(24)23(10-13)14-7-8-14/h3-5,13-14H,6-11H2,1-2H3,(H,20,21)
• InChIKey: FUBHBHPARBGOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.853968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.823546
• LogD (pH = 7.4): 1.1636074
• Log P: 1.1705806
• 摩尔折射率: 94.5596 cm^3
• 极化性: 37.619858 Å^3
• 极化表面积: 69.3 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: 1.34
• LOG S: -2.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4