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

• ChemBase编号: 318874
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc[n+](cc1)[O-])Cc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-15-19(13-16-5-2-1-3-6-16)9-4-10-20(14-19)18(23)17-7-11-21(24)12-8-17/h1-3,5-8,11-12,22H,4,9-10,13-15H2
• InChIKey: NMEJZNYSMXBPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-benzyl-3-(hydroxymethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: [3-benzyl-1-(1-oxidoisonicotinoyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6843459
• LogD (pH = 7.4): 0.68435013
• Log P: 0.6843502
• 摩尔折射率: 93.5676 cm^3
• 极化性: 35.101322 Å^3
• 极化表面积: 67.48 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.58
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 4