(4S)-3,3,4-trimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol

• ChemBase编号: 341596
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H26N2O2/c1-15-18(17(10-12-22-15)16-8-6-5-7-9-16)19(24)23-13-11-21(4,25)20(2,3)14-23/h5-10,12,25H,11,13-14H2,1-4H3/t21-/m0/s1
• InChIKey: GMOYLVNGXAHTCY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-(2-methyl-4-phenylpyridine-3-carbonyl)piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2966878
• LogD (pH = 7.4): 2.400952
• Log P: 2.4024727
• 摩尔折射率: 99.6224 cm^3
• 极化性: 39.62357 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2