(4S)-4-(methoxymethyl)-3,3-dimethyl-1-(naphthalen-2-ylmethyl)piperidin-4-ol

• ChemBase编号: 446155
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: C1([C@](CCN(C1)Cc1cc2c(cc1)cccc2)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H27NO2/c1-19(2)14-21(11-10-20(19,22)15-23-3)13-16-8-9-17-6-4-5-7-18(17)12-16/h4-9,12,22H,10-11,13-15H2,1-3H3/t20-/m1/s1
• InChIKey: WPKVGQFATMGCNA-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(naphthalen-2-ylmethyl)piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-(naphthalen-2-ylmethyl)piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-(2-naphthylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11589409
• LogD (pH = 7.4): 1.4904226
• Log P: 3.0706472
• 摩尔折射率: 94.4676 cm^3
• 极化性: 38.42062 Å^3
• 极化表面积: 32.7 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: 3.16
• LOG S: -3.18
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4