1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 748021
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccc(cc3)O)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C23H33N3O3/c27-21-7-3-17(4-8-21)9-12-24-22(28)19-2-1-13-26(16-19)20-10-14-25(15-11-20)23(29)18-5-6-18/h3-4,7-8,18-20,27H,1-2,5-6,9-16H2,(H,24,28)
• InChIKey: XKPMCAPLGSJYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(4-hydroxyphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(4-hydroxyphenyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.21646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8062229
• LogD (pH = 7.4): -0.5244317
• Log P: 0.8602672
• 摩尔折射率: 113.4049 cm^3
• 极化性: 43.996876 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.73
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6