N-(adamantan-1-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 501859
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CCC(C(=O)NC23CC4CC(C2)CC(C3)C4)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H31N3O2/c27-21-5-4-19(15-26(21)8-6-20-3-1-2-7-24-20)22(28)25-23-12-16-9-17(13-23)11-18(10-16)14-23/h1-3,7,16-19H,4-6,8-15H2,(H,25,28)
• InChIKey: VKVSUIAZQVFNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-(adamantan-1-yl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-1-adamantyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.35103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7567387
• LogD (pH = 7.4): 1.8001281
• Log P: 1.8007126
• 摩尔折射率: 106.8101 cm^3
• 极化性: 42.07929 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.15
• LOG S: -2.52
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5