N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide

• ChemBase编号: 398427
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2CN(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-2-26-13-5-6-18(15-26)22(27)23-14-16-9-11-17(12-10-16)21-24-19-7-3-4-8-20(19)25-21/h3-4,7-8,16-18H,2,5-6,9-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: AOOBWJPFQMJJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.404466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8249647
• LogD (pH = 7.4): 1.0749662
• Log P: 3.1356711
• 摩尔折射率: 108.4339 cm^3
• 极化性: 43.49034 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: 2.96
• LOG S: -4.42
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5