1-cyclopentyl-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 793550
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(CC(C(=O)NCCc2nc3c([nH]2)ccc(c3C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C22H30N4O2/c1-14-7-9-18-21(15(14)2)25-19(24-18)11-12-23-22(28)16-8-10-20(27)26(13-16)17-5-3-4-6-17/h7,9,16-17H,3-6,8,10-13H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: MJIMBVXEUVNXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 2.586476
• 摩尔折射率: 108.6055 cm^3
• 极化性: 43.068363 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.581554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.940521
• LogD (pH = 7.4): 2.5654557

Provided by Chembridge

• Log P: 2.57
• LOG S: -4.18
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2