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

• ChemBase编号: 758731
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c26-21(16-11-14-25(15-12-16)17-6-2-1-3-7-17)22-13-10-20-23-18-8-4-5-9-19(18)24-20/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,22,26)(H,23,24)
• InChIKey: CHPFMCIIVPGLIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.814351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89504755
• LogD (pH = 7.4): 0.154158
• Log P: 2.6931934
• 摩尔折射率: 103.6526 cm^3
• 极化性: 41.726055 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.19
• LOG S: -4.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5