1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 782593
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(N1CCCC1)C
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(23-9-2-3-10-23)17(25)24-11-7-18(26,8-12-24)15-5-4-6-16(13-15)19(20,21)22/h4-6,13-14,26H,2-3,7-12H2,1H3
• InChIKey: ZFKFYKINEVBTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[2-(1-pyrrolidinyl)propanoyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64548147
• LogD (pH = 7.4): 1.1216991
• Log P: 2.1272738
• 摩尔折射率: 93.9234 cm^3
• 极化性: 35.372677 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.12
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4