1-cyclopentanecarbonyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 756959
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-25-19-9-5-4-8-18(19)24-20(25)10-13-23-21(27)16-11-14-26(15-12-16)22(28)17-6-2-3-7-17/h4-5,8-9,16-17H,2-3,6-7,10-15H2,1H3,(H,23,27)
• InChIKey: IRCDCBSHSQOLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.828576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9451951
• LogD (pH = 7.4): 2.117667
• Log P: 2.120428
• 摩尔折射率: 108.4075 cm^3
• 极化性: 43.14519 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5