2-methyl-3-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 857149
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)C1CCCN(C1)C(=O)c1cccnc1C
• InChI: InChI=1S/C23H22N2O2/c1-16-21(9-4-12-24-16)23(27)25-13-5-8-20(15-25)22(26)19-11-10-17-6-2-3-7-18(17)14-19/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3
• InChIKey: SFNUPWVNGIGKHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methyl-3-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]pyridine
• 别名: {1-[(2-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}(2-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.314075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1130905
• LogD (pH = 7.4): 3.1570768
• Log P: 3.1576698
• 摩尔折射率: 105.8596 cm^3
• 极化性: 41.52777 Å^3
• 极化表面积: 50.27 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: 3.53
• LOG S: -4.91
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3