(3R,4R)-1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 588069
• 分子式: C20H30ClNO3
• 平均质量: 367.9101
• 单一同位素质量: 367.19142151
• SMILES: [C@]1([C@@H](CN(Cc2c(cc(c(c2)OC)OCC)Cl)CC1)C)(C1CCC1)O
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C20H30ClNO3/c1-4-25-19-11-17(21)15(10-18(19)24-3)13-22-9-8-20(23,14(2)12-22)16-6-5-7-16/h10-11,14,16,23H,4-9,12-13H2,1-3H3/t14-,20+/m1/s1
• InChIKey: XTNDHAPZNFJQFW-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2-chloro-4-ethoxy-5-methoxybenzyl)-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.28113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.345797
• LogD (pH = 7.4): 3.0448534
• Log P: 3.5064504
• 摩尔折射率: 101.6538 cm^3
• 极化性: 40.015987 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.34
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6