3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 763837
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: C(=O)(N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)c1c[n+]([O-])ccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc[n+](c1)[O-])CC1CCCN1CC
• InChI: InChI=1S/C22H36N4O3/c1-3-24-10-5-7-21(24)18-25(22(27)20-6-4-11-26(28)17-20)16-19-8-12-23(13-9-19)14-15-29-2/h4,6,11,17,19,21H,3,5,7-10,12-16,18H2,1-2H3
• InChIKey: WMKAWLQDYDUZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}nicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.841998
• LogD (pH = 7.4): -2.4148488
• Log P: 0.074857265
• 摩尔折射率: 117.3767 cm^3
• 极化性: 44.480934 Å^3
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -1.04
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 7