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

• ChemBase编号: 639036
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc[n+](c1)[O-])CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H31FN4O2/c1-25(2)13-14-27(23(29)21-9-6-12-28(30)18-21)16-19-7-5-11-26(15-19)17-20-8-3-4-10-22(20)24/h3-4,6,8-10,12,18-19H,5,7,11,13-17H2,1-2H3
• InChIKey: ZKBSXAUIHZVENA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0970726
• LogD (pH = 7.4): -0.579479
• Log P: 1.2081921
• 摩尔折射率: 119.1036 cm^3
• 极化性: 44.55451 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.96
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 7