1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 704173
• 分子式: C17H19F5N2O2
• 平均质量: 378.336976
• 单一同位素质量: 378.13666896
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)[C@@H]1CC(CN1)(F)F
• Canonical SMILES: O=C([C@H]1NCC(C1)(F)F)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F5N2O2/c18-16(19)9-13(23-10-16)14(25)24-6-4-15(26,5-7-24)11-2-1-3-12(8-11)17(20,21)22/h1-3,8,13,23,26H,4-7,9-10H2/t13-/m0/s1
• InChIKey: CCXDNSYCGKDZDK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-(4,4-difluoro-L-prolyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7920411
• LogD (pH = 7.4): 1.7354434
• Log P: 1.7810414
• 摩尔折射率: 83.4899 cm^3
• 极化性: 31.45224 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.38
• LOG S: -3.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3