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

• ChemBase编号: 333641
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1(Cc2ccc(C#C)cc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C26H32N2O3/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/h1,7-10,12-13,16,21H,5-6,11,14-15,17-19H2,2-3H3,(H,27,29)
• InChIKey: QYPKLFTYHQIYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.441677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5319683
• LogD (pH = 7.4): 2.171987
• Log P: 3.6755764
• 摩尔折射率: 121.5119 cm^3
• 极化性: 47.956074 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8