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

• ChemBase编号: 503673
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)c([nH]cc1)C
• Canonical SMILES: CCN(C(=O)c1cc[nH]c1C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H34N4O/c1-4-23(20(25)19-5-10-21-16(19)2)15-17-6-13-24(14-7-17)18-8-11-22(3)12-9-18/h5,10,17-18,21H,4,6-9,11-15H2,1-3H3
• InChIKey: OVOCUADMNCMRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1H-pyrrole-3-carboxamide
• 别名: N-ethyl-2-methyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.022405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6630616
• LogD (pH = 7.4): -1.3366215
• Log P: 1.4217046
• 摩尔折射率: 105.3071 cm^3
• 极化性: 40.01704 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 5