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

• ChemBase编号: 435723
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C24H34N2O4/c1-17-12-22(30-18(17)2)16-26-11-5-6-19(15-26)7-10-24(27)25-14-20-8-9-21(28-3)13-23(20)29-4/h8-9,12-13,19H,5-7,10-11,14-16H2,1-4H3,(H,25,27)
• InChIKey: GELCWNDADJTUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.110361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.273371
• LogD (pH = 7.4): 1.979035
• Log P: 3.2979705
• 摩尔折射率: 118.9214 cm^3
• 极化性: 45.76671 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.26
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7