N-ethyl-4-[3-(3-hydroxy-3-methylbutyl)benzamido]piperidine-1-carboxamide

• ChemBase编号: 594278
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1CCC(NC(=O)c2cc(CCC(O)(C)C)ccc2)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-4-21-19(25)23-12-9-17(10-13-23)22-18(24)16-7-5-6-15(14-16)8-11-20(2,3)26/h5-7,14,17,26H,4,8-13H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: NVHZUVKLHGNMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[3-(3-hydroxy-3-methylbutyl)benzamido]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-[3-(3-hydroxy-3-methylbutyl)benzamido]piperidine-1-carboxamide
• 别名: N-ethyl-4-{[3-(3-hydroxy-3-methylbutyl)benzoyl]amino}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.731163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2112325
• LogD (pH = 7.4): 1.2112329
• Log P: 1.2112329
• 摩尔折射率: 103.3063 cm^3
• 极化性: 39.265564 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.39
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6