methyl N-(1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 656883
• 分子式: C17H21F3N2O4
• 平均质量: 374.3548496
• 单一同位素质量: 374.14534182
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N2O4/c1-11(21-15(24)26-2)14(23)22-8-6-16(25,7-9-22)12-4-3-5-13(10-12)17(18,19)20/h3-5,10-11,25H,6-9H2,1-2H3,(H,21,24)
• InChIKey: GIFSGNJLNJLEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl (2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-1-methyl-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.193336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3439858
• LogD (pH = 7.4): 1.3439852
• Log P: 1.3439858
• 摩尔折射率: 87.3805 cm^3
• 极化性: 33.002487 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.4
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5