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

• ChemBase编号: 847628
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(oc(cc1)CC)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(o1)CC
• InChI: InChI=1S/C24H34N2O4/c1-4-20-10-11-22(30-20)17-26-13-5-6-18(16-26)7-12-24(27)25-15-19-8-9-21(28-2)14-23(19)29-3/h8-11,14,18H,4-7,12-13,15-17H2,1-3H3,(H,25,27)
• InChIKey: LBJJSPIKWQBZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3804952
• LogD (pH = 7.4): 2.1195517
• Log P: 3.3070714
• 摩尔折射率: 118.4042 cm^3
• 极化性: 45.84423 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.16
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7