N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 403449
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)c(oc(c1)C)C
• Canonical SMILES: COCCN(C(=O)c1cc(oc1C)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H34N2O4/c1-18-15-22(19(2)30-18)24(27)26(13-14-28-3)16-20-9-11-25(12-10-20)17-21-7-5-6-8-23(21)29-4/h5-8,15,20H,9-14,16-17H2,1-4H3
• InChIKey: SWSAJXTVMGPFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.024135314
• LogD (pH = 7.4): 1.7888864
• Log P: 2.8178396
• 摩尔折射率: 120.131 cm^3
• 极化性: 45.576344 Å^3
• 极化表面积: 55.15 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: 0
• Log P: 3.49
• LOG S: -2.98
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7