N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide

• ChemBase编号: 731467
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: c1(C(=O)NCC2CN(Cc3c(ccc(c3)Cl)O)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H27ClN2O4/c1-28-20-7-3-6-18(21(20)29-2)22(27)24-12-15-5-4-10-25(13-15)14-16-11-17(23)8-9-19(16)26/h3,6-9,11,15,26H,4-5,10,12-14H2,1-2H3,(H,24,27)
• InChIKey: WSPKAVWMKGNYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• IUPAC传统名: N-({1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-2,3-dimethoxybenzamide
• 别名: N-{[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]methyl}-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 7.696873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46925834
• LogD (pH = 7.4): 2.092494
• Log P: 2.3651829
• 摩尔折射率: 114.5281 cm^3
• 极化性: 43.958458 Å^3
• 极化表面积: 71.03 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: 3.43
• LOG S: -4.27
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5