2-chloro-4-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 400363
• 分子式: C22H28ClNO3
• 平均质量: 389.91562
• 单一同位素质量: 389.17577144
• SMILES: c1(c(cc(cc1OC)CN1CC(Cc2c(C)cccc2)(CO)CCC1)Cl)O
• Canonical SMILES: COc1cc(CN2CCCC(C2)(CO)Cc2ccccc2C)cc(c1O)Cl
• InChI: InChI=1S/C22H28ClNO3/c1-16-6-3-4-7-18(16)12-22(15-25)8-5-9-24(14-22)13-17-10-19(23)21(26)20(11-17)27-2/h3-4,6-7,10-11,25-26H,5,8-9,12-15H2,1-2H3
• InChIKey: GAQVFHXYQSKCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[3-(hydroxymethyl)-3-(2-methylbenzyl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.66102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2188194
• LogD (pH = 7.4): 3.8735414
• Log P: 4.0841613
• 摩尔折射率: 110.3732 cm^3
• 极化性: 42.7646 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.87
• LOG S: -2.89
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5