N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 593652
• 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)c([nH]cc1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc[nH]c1C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-17-21(8-12-23-17)22(26)25(16-19-9-13-24(2)14-10-19)15-11-18-4-6-20(27-3)7-5-18/h4-8,12,19,23H,9-11,13-16H2,1-3H3
• InChIKey: BPVKMBQDSBNZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.021292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2832715
• LogD (pH = 7.4): 1.3312763
• Log P: 2.8935535
• 摩尔折射率: 110.9382 cm^3
• 极化性: 42.122044 Å^3
• 极化表面积: 48.57 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: 1
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7