(3R,4S)-3,4-dimethyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-ol

• ChemBase编号: 682809
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H25NO2/c1-13-4-6-15(7-5-13)18(8-9-18)16(20)19-11-10-17(3,21)14(2)12-19/h4-7,14,21H,8-12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: GQFXPXPPFKBSSL-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[1-(4-methylphenyl)cyclopropanecarbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4780593
• LogD (pH = 7.4): 2.4780595
• Log P: 2.4780595
• 摩尔折射率: 84.0746 cm^3
• 极化性: 32.7171 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.59
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2