3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 458623
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-21(14-11-17-7-3-2-4-8-17)19-10-6-12-22(16-19)20(24)18-9-5-13-23(25)15-18/h2-5,7-9,13,15,19H,6,10-12,14,16H2,1H3
• InChIKey: ZGIQHYCMYIVSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: N-methyl-1-[(1-oxido-3-pyridinyl)carbonyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8977343
• LogD (pH = 7.4): -0.29310605
• Log P: 1.2907523
• 摩尔折射率: 100.6831 cm^3
• 极化性: 37.76963 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.09
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 5