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

• ChemBase编号: 789616
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(OCC)cccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOc1ccccc1CN1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C25H34N2O3/c1-3-30-24-12-5-4-10-22(24)19-27-15-7-9-20(18-27)13-14-25(28)26-17-21-8-6-11-23(16-21)29-2/h4-6,8,10-12,16,20H,3,7,9,13-15,17-19H2,1-2H3,(H,26,28)
• InChIKey: DXQVHKXSVBDLDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.405719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98497826
• LogD (pH = 7.4): 2.7315571
• Log P: 3.8815491
• 摩尔折射率: 121.0882 cm^3
• 极化性: 47.223717 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: 4.31
• LOG S: -4.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7