1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(2-methylphenyl)propan-1-one

• ChemBase编号: 697491
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C(=O)CCc2c(C)cccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1ccccc1C
• InChI: InChI=1S/C17H25NO2/c1-13-6-4-5-7-15(13)8-9-16(19)18-11-10-17(3,20)14(2)12-18/h4-7,14,20H,8-12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: BLPVHGMWKGXRQJ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-[3-(2-methylphenyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2873533
• LogD (pH = 7.4): 2.2873535
• Log P: 2.2873535
• 摩尔折射率: 81.4023 cm^3
• 极化性: 31.607569 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.71
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3