3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 355781
• 分子式: C23H29ClN2O4
• 平均质量: 432.94036
• 单一同位素质量: 432.1815851
• SMILES: c1(CN2CCC(CCC(=O)Nc3c(cc(cc3)OC)OC)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H29ClN2O4/c1-29-19-5-6-20(22(14-19)30-2)25-23(28)8-3-16-9-11-26(12-10-16)15-17-13-18(24)4-7-21(17)27/h4-7,13-14,16,27H,3,8-12,15H2,1-2H3,(H,25,28)
• InChIKey: AGUWHWYLPAGHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.738364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.017904
• LogD (pH = 7.4): 2.5837185
• Log P: 2.903918
• 摩尔折射率: 120.1481 cm^3
• 极化性: 45.99578 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.46
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6