(4S)-1-[2-(benzyloxy)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 677018
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-22(2)16-24(14-13-23(22,26)17-27-3)21(25)19-11-7-8-12-20(19)28-15-18-9-5-4-6-10-18/h4-12,26H,13-17H2,1-3H3/t23-/m1/s1
• InChIKey: SIZJNAUCWSTYRC-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[2-(benzyloxy)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[2-(benzyloxy)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-[2-(benzyloxy)benzoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0045679
• LogD (pH = 7.4): 3.0045676
• Log P: 3.004568
• 摩尔折射率: 109.4223 cm^3
• 极化性: 42.424843 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6