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

• ChemBase编号: 424565
• 分子式: C16H24ClNO3
• 平均质量: 313.81966
• 单一同位素质量: 313.14447131
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1c(CN2CC[C@]([C@@H](C2)C)(C)O)cc(cc1OC)Cl
• InChI: InChI=1S/C16H24ClNO3/c1-11-9-18(6-5-16(11,2)19)10-12-7-13(17)8-14(20-3)15(12)21-4/h7-8,11,19H,5-6,9-10H2,1-4H3/t11-,16+/m1/s1
• InChIKey: KZVLYFKIFNOMMU-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33629015
• LogD (pH = 7.4): 1.9534978
• Log P: 2.2813046
• 摩尔折射率: 85.1108 cm^3
• 极化性: 33.38241 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.7
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4