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

• ChemBase编号: 538018
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc[n+](c1)[O-])CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-3-25(23(27)22-9-6-13-26(28)18-22)17-20-10-14-24(15-11-20)16-12-21-8-5-4-7-19(21)2/h4-9,13,18,20H,3,10-12,14-17H2,1-2H3
• InChIKey: JWQKZIKTPQAXNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1554965
• LogD (pH = 7.4): 0.28341323
• Log P: 2.1641793
• 摩尔折射率: 115.5117 cm^3
• 极化性: 43.219486 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.95
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 6