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

• ChemBase编号: 479581
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: C(c1c(CC2(CCN(C(=O)CCc3ccncc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CCc1ccncc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O2/c23-22(24,25)19-4-2-1-3-18(19)15-21(16-28)9-13-27(14-10-21)20(29)6-5-17-7-11-26-12-8-17/h1-4,7-8,11-12,28H,5-6,9-10,13-16H2
• InChIKey: YZFOOFCLGITPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: {1-[3-(4-pyridinyl)propanoyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9746165
• LogD (pH = 7.4): 3.0894413
• Log P: 3.0911822
• 摩尔折射率: 105.0354 cm^3
• 极化性: 39.476467 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.36
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6