1-{6-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 597605
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)C(=O)C)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-16-6-3-4-7-18(16)12-21(15-24)10-5-11-23(14-21)20-9-8-19(13-22-20)17(2)25/h3-4,6-9,13,24H,5,10-12,14-15H2,1-2H3
• InChIKey: VWCQTDKOUNEKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[3-(hydroxymethyl)-3-(2-methylbenzyl)piperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.019689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2811625
• LogD (pH = 7.4): 3.418003
• Log P: 3.420085
• 摩尔折射率: 101.5696 cm^3
• 极化性: 38.370777 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.54
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5