5-[(dimethylamino)methyl]-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 426361
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)oc(cc1)CN(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(o1)CN(C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H37N3O2/c1-5-28(25(29)24-11-10-23(30-24)19-26(3)4)18-21-12-15-27(16-13-21)17-14-22-9-7-6-8-20(22)2/h6-11,21H,5,12-19H2,1-4H3
• InChIKey: VJSJHLJCHGXHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8084912
• LogD (pH = 7.4): 1.2921627
• Log P: 3.5636532
• 摩尔折射率: 125.1674 cm^3
• 极化性: 47.582832 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.94
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7