(4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 540895
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: C1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)C1(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H29NO4/c1-18(2)13-21(12-11-20(18,23)14-24-3)17(22)19(9-10-19)15-5-7-16(25-4)8-6-15/h5-8,23H,9-14H2,1-4H3/t20-/m1/s1
• InChIKey: DUXIQGJHGVQCFA-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8955346
• LogD (pH = 7.4): 1.8955346
• Log P: 1.895535
• 摩尔折射率: 96.1344 cm^3
• 极化性: 37.850517 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.55
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5