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

• ChemBase编号: 847888
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c1-25-13-5-4-8-19(25)21(26)22-14-15-9-11-16(12-10-15)20-23-17-6-2-3-7-18(17)24-20/h2-3,6-7,15-16,19H,4-5,8-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: YUCCQKMGFHWJIX-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-methylpiperidine-2-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.403873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30431417
• LogD (pH = 7.4): 2.5866067
• Log P: 3.0901508
• 摩尔折射率: 103.4293 cm^3
• 极化性: 41.644974 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4