4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 397903
• 分子式: C22H28ClNO4
• 平均质量: 405.91502
• 单一同位素质量: 405.17068606
• SMILES: c1(c(cc(cc1OC)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)OC)O
• Canonical SMILES: OCC1(CCCN(C1)Cc1cc(OC)c(c(c1)OC)O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H28ClNO4/c1-27-19-10-17(11-20(28-2)21(19)26)13-24-8-4-7-22(14-24,15-25)12-16-5-3-6-18(23)9-16/h3,5-6,9-11,25-26H,4,7-8,12-15H2,1-2H3
• InChIKey: VNQPVTCILDKDOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.387623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2412568
• LogD (pH = 7.4): 3.001022
• Log P: 3.5485573
• 摩尔折射率: 111.7952 cm^3
• 极化性: 43.50127 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.37
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5