N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 503184
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(C(=O)N1CCC(CC1)CNC(=O)C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-11(23)21-10-12-6-8-22(9-7-12)16(25)15(24)13-2-4-14(5-3-13)17(18,19)20/h2-5,12,15,24H,6-10H2,1H3,(H,21,23)
• InChIKey: XFDKVESUYDKSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 极化性: 32.23406 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.41779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9047187
• LogD (pH = 7.4): 0.90471464
• Log P: 0.9047188
• 摩尔折射率: 85.9367 cm^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.57