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

• ChemBase编号: 498530
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)n(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cccn1C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-23-14-10-19(11-15-23)17-25(22(26)21-5-4-13-24(21)2)16-12-18-6-8-20(27-3)9-7-18/h4-9,13,19H,10-12,14-17H2,1-3H3
• InChIKey: IAXCVNMJUOFTFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33915558
• LogD (pH = 7.4): 1.2753922
• Log P: 2.8376694
• 摩尔折射率: 110.5627 cm^3
• 极化性: 42.118706 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7