(3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 315431
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: [C@H]1([C@@](CCN(C1)Cc1ncc(cc1)CC)(O)C)CC(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H30N2O/c1-5-15-6-7-17(19-11-15)13-20-9-8-18(4,21)16(12-20)10-14(2)3/h6-7,11,14,16,21H,5,8-10,12-13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: NVHRVDWUWYNSLI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(5-ethylpyridin-2-yl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51932645
• LogD (pH = 7.4): 2.2827
• Log P: 2.9905484
• 摩尔折射率: 88.0933 cm^3
• 极化性: 34.725277 Å^3
• 极化表面积: 36.36 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: 2.85
• LOG S: -1.44
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5