3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 376083
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C23H22N2O4/c1-29-21-9-8-16-12-18(7-6-17(16)13-21)22(26)19-4-2-10-24(14-19)23(27)20-5-3-11-25(28)15-20/h3,5-9,11-13,15,19H,2,4,10,14H2,1H3
• InChIKey: HEUHGAMWUPBFSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: (6-methoxy-2-naphthyl){1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.31651
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6084688
• LogD (pH = 7.4): 1.6084715
• Log P: 1.6084715
• 摩尔折射率: 111.0436 cm^3
• 极化性: 42.707226 Å^3
• 极化表面积: 73.55 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.46
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 3