(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 818789
• 分子式: C17H26ClNO3
• 平均质量: 327.84624
• 单一同位素质量: 327.16012138
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C17H26ClNO3/c1-5-13-11-19(7-6-17(13,2)20)10-12-8-14(18)9-15(21-3)16(12)22-4/h8-9,13,20H,5-7,10-11H2,1-4H3/t13-,17+/m0/s1
• InChIKey: HWGCXYCUYXCZTJ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-(5-chloro-2,3-dimethoxybenzyl)-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56878406
• LogD (pH = 7.4): 2.2667315
• Log P: 2.7258732
• 摩尔折射率: 89.7118 cm^3
• 极化性: 35.220238 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: 3.13
• LOG S: -3.26
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5