2-(adamantan-1-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethan-1-one

• ChemBase编号: 477282
• 分子式: C25H34FNO2
• 平均质量: 399.5413632
• 单一同位素质量: 399.25735755
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CC12CC3CC(C2)CC(C1)C3)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H34FNO2/c26-22-4-2-18(3-5-22)11-24(17-28)6-1-7-27(16-24)23(29)15-25-12-19-8-20(13-25)10-21(9-19)14-25/h2-5,19-21,28H,1,6-17H2
• InChIKey: WHQDFQHNUPKJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethanone
• 别名: [1-(1-adamantylacetyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9864576
• LogD (pH = 7.4): 3.9864633
• Log P: 3.9864633
• 摩尔折射率: 112.2519 cm^3
• 极化性: 43.881626 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5