4-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 328940
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C19H20N2O4/c1-25-17-6-2-4-15(12-17)18(22)16-5-3-9-20(13-16)19(23)14-7-10-21(24)11-8-14/h2,4,6-8,10-12,16H,3,5,9,13H2,1H3
• InChIKey: KBIYCHVJCKKGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: (3-methoxyphenyl)[1-(1-oxidoisonicotinoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.245096
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6189906
• LogD (pH = 7.4): 0.6189947
• Log P: 0.6189948
• 摩尔折射率: 94.5934 cm^3
• 极化性: 35.231754 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: 1.07
• LOG S: -3.18
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 3