4-[(1S,2S)-2-hydroxycyclohexyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 694594
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)13-4-3-5-14(12-13)22-17(26)24-10-8-23(9-11-24)15-6-1-2-7-16(15)25/h3-5,12,15-16,25H,1-2,6-11H2,(H,22,26)/t15-,16-/m0/s1
• InChIKey: LNWDLUFJZKWIPF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.140899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5299344
• LogD (pH = 7.4): 2.2526464
• Log P: 2.7740977
• 摩尔折射率: 93.7906 cm^3
• 极化性: 34.710102 Å^3
• 极化表面积: 55.81 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: 2.79
• LOG S: -4.29
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3