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

• ChemBase编号: 837804
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(oc(cc1)CC)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C23H32N2O4/c1-4-18-6-7-20(29-18)16-25-13-11-17(12-14-25)5-10-23(26)24-21-9-8-19(27-2)15-22(21)28-3/h6-9,15,17H,4-5,10-14,16H2,1-3H3,(H,24,26)
• InChIKey: ROHDDUSBLBCPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46006367
• LogD (pH = 7.4): 2.1485703
• Log P: 3.5222132
• 摩尔折射率: 115.427 cm^3
• 极化性: 43.996105 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: 3.87
• LOG S: -4.52
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6