5-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)furan-2-carboxamide

• ChemBase编号: 363890
• 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)CC(C)C)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C24H34N2O4/c1-18(2)15-26(24(27)22-9-10-23(29-4)30-22)16-19-11-13-25(14-12-19)17-20-7-5-6-8-21(20)28-3/h5-10,18-19H,11-17H2,1-4H3
• InChIKey: OBIHIPOTYNKMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)furan-2-carboxamide
• 别名: N-isobutyl-5-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7679123
• LogD (pH = 7.4): 2.5326633
• Log P: 3.5616164
• 摩尔折射率: 118.1263 cm^3
• 极化性: 45.718266 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: 3.84
• LOG S: -3.19
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6