1-cyclobutanecarbonyl-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 616545
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCC(c2ncccc2)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H25N3O3/c22-16(15-6-1-2-9-19-15)12-20-17(23)13-7-10-21(11-8-13)18(24)14-4-3-5-14/h1-2,6,9,13-14,16,22H,3-5,7-8,10-12H2,(H,20,23)
• InChIKey: ZHVCCCVLAMXNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-hydroxy-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-hydroxy-2-(2-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.409104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19498327
• LogD (pH = 7.4): 0.2407804
• Log P: 0.24139965
• 摩尔折射率: 89.3314 cm^3
• 极化性: 34.96614 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.32
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5