N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 463934
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1cc(C(CNC(=O)C2CCN(CC2)C(C)C)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C18H25F3N2O2/c1-12(2)23-8-6-13(7-9-23)17(25)22-11-16(24)14-4-3-5-15(10-14)18(19,20)21/h3-5,10,12-13,16,24H,6-9,11H2,1-2H3,(H,22,25)
• InChIKey: CCXDTYPCMUFXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-isopropylpiperidine-4-carboxamide
• 别名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.784145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.94897985
• LogD (pH = 7.4): 0.36747226
• Log P: 2.425383
• 摩尔折射率: 90.8051 cm^3
• 极化性: 34.256935 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6