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

• ChemBase编号: 843269
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(Cc2ccc(cc2)CC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C26H36N2O3/c1-4-20-7-9-22(10-8-20)19-28-15-5-6-21(18-28)11-14-26(29)27-17-23-12-13-24(30-2)16-25(23)31-3/h7-10,12-13,16,21H,4-6,11,14-15,17-19H2,1-3H3,(H,27,29)
• InChIKey: BIGXEGTYOYJILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.498385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2321153
• LogD (pH = 7.4): 2.7730083
• Log P: 4.4827313
• 摩尔折射率: 125.9818 cm^3
• 极化性: 48.988956 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.8
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7