(3S,4S)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 515568
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: [C@H]1(c2cc(OC)ccc2)[C@@H](CN(CC1)CCC(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)CCC(C)(C)C
• InChI: InChI=1S/C18H29NO2/c1-18(2,3)9-11-19-10-8-16(17(20)13-19)14-6-5-7-15(12-14)21-4/h5-7,12,16-17,20H,8-11,13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: IUEFBEFBJHTELF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(3,3-dimethylbutyl)-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.457553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20215055
• LogD (pH = 7.4): 0.9549146
• Log P: 3.2177029
• 摩尔折射率: 87.4187 cm^3
• 极化性: 34.453007 Å^3
• 极化表面积: 32.7 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: 3.91
• LOG S: -3.65
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5