(3S,4R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 593760
• 分子式: C18H28ClNO3
• 平均质量: 341.87282
• 单一同位素质量: 341.17577144
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc(c(c(c1)OC)O)Cl)(O)C)CC(C)C
• Canonical SMILES: COc1cc(CN2CC[C@@]([C@H](C2)CC(C)C)(C)O)cc(c1O)Cl
• InChI: InChI=1S/C18H28ClNO3/c1-12(2)7-14-11-20(6-5-18(14,3)22)10-13-8-15(19)17(21)16(9-13)23-4/h8-9,12,14,21-22H,5-7,10-11H2,1-4H3/t14-,18+/m0/s1
• InChIKey: QJURKOGWJFHRGB-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.754864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8691512
• LogD (pH = 7.4): 2.557261
• Log P: 2.8232567
• 摩尔折射率: 94.3791 cm^3
• 极化性: 37.013466 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.11
• LOG S: -3.34
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5