1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 691689
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)CC1)C1CCCC1)cc2)C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-23-18-11-15(7-9-19(18)24(14)2)12-22-21(27)16-8-10-20(26)25(13-16)17-5-3-4-6-17/h7,9,11,16-17H,3-6,8,10,12-13H2,1-2H3,(H,22,27)
• InChIKey: RYPARACGOHCMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.597479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9371721
• LogD (pH = 7.4): 1.5742414
• Log P: 1.5961949
• 摩尔折射率: 103.8341 cm^3
• 极化性: 41.21914 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4