4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 476749
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-16-5-2-3-7-18(16)9-8-17-6-4-12-21(15-17)20(23)19-10-13-22(24)14-11-19/h2-3,5,7,10-11,13-14,17H,4,6,8-9,12,15H2,1H3
• InChIKey: FWQKBDIREATPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: 4-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyridine 1-oxide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5451062
• LogD (pH = 7.4): 2.5451105
• Log P: 2.5451105
• 摩尔折射率: 97.037 cm^3
• 极化性: 36.16529 Å^3
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.19
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 4