methyl 6-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 682313
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@H]1([C@@](CCN(C1)Cc1nc(C(=O)OC)ccc1)(O)C)CC(C)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H28N2O3/c1-13(2)10-14-11-20(9-8-18(14,3)22)12-15-6-5-7-16(19-15)17(21)23-4/h5-7,13-14,22H,8-12H2,1-4H3/t14-,18+/m0/s1
• InChIKey: SAAZBBIRXMQJFP-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.708822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22955623
• LogD (pH = 7.4): 1.8672926
• Log P: 2.2218857
• 摩尔折射率: 90.1044 cm^3
• 极化性: 35.52831 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.93
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6