1-cyclopropyl-5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 551392
• 分子式: C21H25F3N2O3
• 平均质量: 410.4300096
• 单一同位素质量: 410.18172733
• SMILES: N1(CC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c22-21(23,24)16-3-1-2-15(12-16)20(29)8-10-25(11-9-20)19(28)14-4-7-18(27)26(13-14)17-5-6-17/h1-3,12,14,17,29H,4-11,13H2
• InChIKey: CWBAXQANHUROBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopropyl-5-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4174106
• LogD (pH = 7.4): 1.4174112
• Log P: 1.4174113
• 摩尔折射率: 100.8685 cm^3
• 极化性: 38.09476 Å^3
• 极化表面积: 60.85 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: 1.22
• LOG S: -4.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3