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

• ChemBase编号: 353769
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c[nH]cc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1c[nH]cc1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O2/c1-23-12-8-18(9-13-23)16-24(21(25)19-7-11-22-15-19)14-10-17-3-5-20(26-2)6-4-17/h3-7,11,15,18,22H,8-10,12-14,16H2,1-2H3
• InChIKey: WVXSPNJMNYTNBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48283276
• LogD (pH = 7.4): 1.1317149
• Log P: 2.6939924
• 摩尔折射率: 105.7885 cm^3
• 极化性: 40.356907 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: 1.94
• LOG S: -3.45
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 7