N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 543878
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c1(oc(cc1)COC)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C24H34N2O5/c1-28-17-22-10-9-21(31-22)16-26-12-4-5-18(15-26)6-11-24(27)25-14-19-7-8-20(29-2)13-23(19)30-3/h7-10,13,18H,4-6,11-12,14-17H2,1-3H3,(H,25,27)
• InChIKey: MMOAMGIEZZQQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.043836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3585284
• LogD (pH = 7.4): 1.4117373
• Log P: 2.3807657
• 摩尔折射率: 120.1751 cm^3
• 极化性: 46.616558 Å^3
• 极化表面积: 73.17 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.36
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 8