N-[(2-fluorophenyl)methyl]-2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]acetamide

• ChemBase编号: 829473
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C1([C@](CCN(C1)CC(=O)NCc1c(F)cccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H27FN2O3/c1-17(2)12-21(9-8-18(17,23)13-24-3)11-16(22)20-10-14-6-4-5-7-15(14)19/h4-7,23H,8-13H2,1-3H3,(H,20,22)/t18-/m1/s1
• InChIKey: JHBJLSBRQGKLDP-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]acetamide
• 别名: N-(2-fluorobenzyl)-2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.524109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56011397
• LogD (pH = 7.4): 0.9153217
• Log P: 1.1185892
• 摩尔折射率: 91.0373 cm^3
• 极化性: 35.42267 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.92
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6