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

• ChemBase编号: 405019
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(c1cc(C2(CCN(C(=O)[C@H]3NCCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)[C@@H]1CCCN1
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)13-4-1-3-12(11-13)16(24)6-9-22(10-7-16)15(23)14-5-2-8-21-14/h1,3-4,11,14,21,24H,2,5-10H2/t14-/m0/s1
• InChIKey: SVKLVRKYMVSXQF-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.930018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8195542
• LogD (pH = 7.4): -0.9708737
• Log P: 1.387418
• 摩尔折射率: 83.8801 cm^3
• 极化性: 31.732605 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: 1.29
• LOG S: -2.8
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3