1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 725805
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CN(c2ccccc2)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C18H28N2O3/c1-17(2)13-20(11-10-18(17,22)14-23-4)16(21)12-19(3)15-8-6-5-7-9-15/h5-9,22H,10-14H2,1-4H3/t18-/m1/s1
• InChIKey: CZLPUEJKJZWVGT-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(N-methyl-N-phenylglycyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3662101
• LogD (pH = 7.4): 1.3662101
• Log P: 1.3662105
• 摩尔折射率: 91.6035 cm^3
• 极化性: 35.359844 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5