1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-3-carboxamide

• ChemBase编号: 713648
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-18(2,23)9-8-13-5-3-6-14(11-13)17(22)20-10-4-7-15(12-20)16(19)21/h3,5-6,11,15,23H,4,7-10,12H2,1-2H3,(H2,19,21)
• InChIKey: VNXBNCKOKGQLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-3-carboxamide
• 别名: 1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.298512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3563453
• LogD (pH = 7.4): 1.3563455
• Log P: 1.3563455
• 摩尔折射率: 90.2088 cm^3
• 极化性: 34.444885 Å^3
• 极化表面积: 83.63 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: -0.12
• LOG S: -2.73
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 5