3-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 665165
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: C(=O)(N1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1c[n+]([O-])ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc[n+](c1)[O-])Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-17-6-1-4-15(10-17)11-19(14-23)7-3-8-21(13-19)18(24)16-5-2-9-22(25)12-16/h1-2,4-6,9-10,12,23H,3,7-8,11,13-14H2
• InChIKey: TVJARNOTYPNXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
• 别名: {3-(3-chlorobenzyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2883921
• LogD (pH = 7.4): 1.2883948
• Log P: 1.2883948
• 摩尔折射率: 98.3724 cm^3
• 极化性: 36.99163 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: 0.88
• LOG S: -4.32
• 极化表面积: 67.48 Å^2
• 可自由旋转的化学键: 4