2-methoxy-3-[3-(3-methylphenyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 628373
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2O2/c1-14-6-3-7-15(12-14)16-8-5-11-21(13-16)19(22)17-9-4-10-20-18(17)23-2/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3
• InChIKey: MILIBIBRLDKEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(3-methylphenyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-3-[3-(3-methylphenyl)piperidine-1-carbonyl]pyridine
• 别名: 2-methoxy-3-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3528526
• LogD (pH = 7.4): 3.3529155
• Log P: 3.3529165
• 摩尔折射率: 91.2994 cm^3
• 极化性: 34.622612 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.24
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3