4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 325182
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C20H26N4O2/c25-19(22-18-7-3-5-16-4-1-2-6-17(16)18)24-11-8-20(26,9-12-24)14-23-13-10-21-15-23/h3,5,7,10,13,15,26H,1-2,4,6,8-9,11-12,14H2,(H,22,25)
• InChIKey: BVIWJXRFBYKCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3955039
• LogD (pH = 7.4): 1.8599945
• Log P: 1.9257722
• 摩尔折射率: 102.4277 cm^3
• 极化性: 38.25706 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.49
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3