(3R,4S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 841339
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: [C@@]1([C@@H](CN(CC1)CCOc1c(cc(cc1)C)OC)C)(O)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H27NO3/c1-13-5-6-15(16(11-13)20-4)21-10-9-18-8-7-17(3,19)14(2)12-18/h5-6,11,14,19H,7-10,12H2,1-4H3/t14-,17+/m1/s1
• InChIKey: SEMZVRRAXKXGDR-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63525873
• LogD (pH = 7.4): 1.1097562
• Log P: 2.267929
• 摩尔折射率: 84.8236 cm^3
• 极化性: 33.277973 Å^3
• 极化表面积: 41.93 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: 2.61
• LOG S: -2.56
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5