5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 693585
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O2/c1-4-20-7-10-22(24-20)23(27)26(17-19-11-14-25(2)15-12-19)16-13-18-5-8-21(28-3)9-6-18/h5-10,19,24H,4,11-17H2,1-3H3
• InChIKey: YJFYEHCGUIGRGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• 别名: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.865175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15925205
• LogD (pH = 7.4): 1.7737997
• Log P: 3.3360772
• 摩尔折射率: 115.3397 cm^3
• 极化性: 43.96459 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.57
• LOG S: -4.19
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 8