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

• ChemBase编号: 779035
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H36N2O3/c1-30-24-14-13-23(25(18-24)31-2)19-27-26(29)15-12-22-11-7-17-28(20-22)16-6-10-21-8-4-3-5-9-21/h3-5,8-9,13-14,18,22H,6-7,10-12,15-17,19-20H2,1-2H3,(H,27,29)
• InChIKey: IXDCXCFLXMGKBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.571411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8500153
• LogD (pH = 7.4): 2.056629
• Log P: 4.257971
• 摩尔折射率: 125.6956 cm^3
• 极化性: 48.993706 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9