3-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 839961
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccc[n+](c1)[O-])CCN(C)C
• InChI: InChI=1S/C24H34N4O3/c1-25(2)14-15-27(24(29)22-10-7-13-28(30)19-22)17-20-8-6-12-26(16-20)18-21-9-4-5-11-23(21)31-3/h4-5,7,9-11,13,19-20H,6,8,12,14-18H2,1-3H3
• InChIKey: ASCFAHRZDFUJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}pyridin-1-ium-1-olate
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-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): -4.699799
• LogD (pH = 7.4): -1.1753241
• Log P: 0.90781885
• 摩尔折射率: 125.3504 cm^3
• 极化性: 47.413345 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: 2.28
• LOG S: -1.74
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 7