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

• ChemBase编号: 347833
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(Cc2cc(OC)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H34N2O4/c1-29-22-8-4-6-20(14-22)18-27-13-5-7-19(17-27)9-12-25(28)26-16-21-10-11-23(30-2)15-24(21)31-3/h4,6,8,10-11,14-15,19H,5,7,9,12-13,16-18H2,1-3H3,(H,26,28)
• InChIKey: VZGCQNMMVPAGLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32922915
• LogD (pH = 7.4): 2.029161
• Log P: 3.36707
• 摩尔折射率: 122.8028 cm^3
• 极化性: 47.89067 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.74
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7