4-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}pyridin-1-ium-1-olate

• ChemBase编号: 371614
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: [n+]1([O-])ccc(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)cc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cc[n+](cc1)[O-])CCN(C)C
• InChI: InChI=1S/C24H34N4O3/c1-25(2)15-16-27(24(29)21-10-13-28(30)14-11-21)18-20-7-6-12-26(17-20)19-22-8-4-5-9-23(22)31-3/h4-5,8-11,13-14,20H,6-7,12,15-19H2,1-3H3
• InChIKey: JMTODKMKQPJQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)carbamoyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{[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}isonicotinamide 1-oxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.756224
• LogD (pH = 7.4): -1.238218
• Log P: 0.90781885
• 摩尔折射率: 125.3504 cm^3
• 极化性: 47.412636 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: -1.68
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 7