2-cyclopentyl-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 468377
• 分子式: C21H28F3NO2
• 平均质量: 383.4477296
• 单一同位素质量: 383.2072138
• SMILES: C(c1cc(CC2(CCN(C(=O)CC3CCCC3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CC1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2/c22-21(23,24)18-7-3-6-17(12-18)14-20(15-26)8-10-25(11-9-20)19(27)13-16-4-1-2-5-16/h3,6-7,12,16,26H,1-2,4-5,8-11,13-15H2
• InChIKey: PDKHZLBAEHFGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethanone
• 别名: {1-(cyclopentylacetyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8874805
• LogD (pH = 7.4): 3.8874812
• Log P: 3.8874812
• 摩尔折射率: 99.0457 cm^3
• 极化性: 37.42485 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.18
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5