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

• ChemBase编号: 494023
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)OCC)CCC(NC(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O4/c1-4-26-19(24)22-13-10-17(11-14-22)21-18(23)16-7-5-15(6-8-16)9-12-20(2,3)25/h5-8,17,25H,4,9-14H2,1-3H3,(H,21,23)
• InChIKey: ZXQSYSGJTNMQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9403932
• LogD (pH = 7.4): 1.9403936
• Log P: 1.9403936
• 摩尔折射率: 101.3565 cm^3
• 极化性: 38.829895 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7