N-ethyl-2-(1-methyl-1H-pyrrol-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide

• ChemBase编号: 636197
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)C(=O)c1cccn1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H33N3O2/c1-4-27(24(29)23(28)22-10-7-14-25(22)3)18-20-11-15-26(16-12-20)17-13-21-9-6-5-8-19(21)2/h5-10,14,20H,4,11-13,15-18H2,1-3H3
• InChIKey: XXGWWFXRCMGVTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-methyl-1H-pyrrol-2-yl)-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-oxoacetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7804152
• LogD (pH = 7.4): 2.5143356
• Log P: 3.7252288
• 摩尔折射率: 118.8308 cm^3
• 极化性: 45.241924 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 8