2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 664951
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)CC23CC4CC(C2)CC(C3)C4)CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H30N2O2/c25-20(14-21-11-16-8-17(12-21)10-18(9-16)13-21)24-6-3-22(26,4-7-24)19-2-1-5-23-15-19/h1-2,5,15-18,26H,3-4,6-14H2
• InChIKey: RUQHRMSDINLZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: 1-(1-adamantylacetyl)-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6469667
• LogD (pH = 7.4): 1.7007074
• Log P: 1.7014492
• 摩尔折射率: 100.6227 cm^3
• 极化性: 39.64195 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3