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

• ChemBase编号: 341576
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCCN(C1)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C20H24N2O4/c1-26-18-5-2-4-16(12-18)13-20(15-23)8-3-9-21(14-20)19(24)17-6-10-22(25)11-7-17/h2,4-7,10-12,23H,3,8-9,13-15H2,1H3
• InChIKey: VLWFFSJNNXAEFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5266746
• LogD (pH = 7.4): 0.52667886
• Log P: 0.5266789
• 摩尔折射率: 100.0308 cm^3
• 极化性: 37.63063 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.59
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4