N-[(3-methoxyphenyl)methyl]-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 599060
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C26H34N2O3/c1-3-16-31-25-12-5-4-10-23(25)20-28-15-7-9-21(19-28)13-14-26(29)27-18-22-8-6-11-24(17-22)30-2/h3-6,8,10-12,17,21H,1,7,9,13-16,18-20H2,2H3,(H,27,29)
• InChIKey: AAJVIDRPEUNSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: 3-{1-[2-(allyloxy)benzyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.404278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.340517
• LogD (pH = 7.4): 3.0824873
• Log P: 4.255991
• 摩尔折射率: 125.5023 cm^3
• 极化性: 48.8294 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: 4.56
• LOG S: -4.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10