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

• ChemBase编号: 485440
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(Cc2ccc(cc2)O)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H32N2O4/c1-29-22-11-8-20(23(14-22)30-2)15-25-24(28)12-7-18-4-3-13-26(16-18)17-19-5-9-21(27)10-6-19/h5-6,8-11,14,18,27H,3-4,7,12-13,15-17H2,1-2H3,(H,25,28)
• InChIKey: WCZBNIZUDQDREQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.573043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15883362
• LogD (pH = 7.4): 1.8434998
• Log P: 2.900186
• 摩尔折射率: 118.3205 cm^3
• 极化性: 45.976482 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.61
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7