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

• ChemBase编号: 483995
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1ncccc1O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1ncccc1O)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22(14-11-16-7-3-2-4-8-16)17-9-6-13-23(15-17)20(25)19-18(24)10-5-12-21-19/h2-5,7-8,10,12,17,24H,6,9,11,13-15H2,1H3
• InChIKey: DCAZEMDSMOZSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({3-[methyl(2-phenylethyl)amino]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.507123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.574685
• LogD (pH = 7.4): 2.1503778
• Log P: 2.3633857
• 摩尔折射率: 98.9797 cm^3
• 极化性: 37.922783 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.49
• LOG S: -3.8
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5