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

• ChemBase编号: 377026
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccc(cn1)C(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c1-15(25)17-7-8-19(22-12-17)23-10-4-9-20(13-23,14-24)11-16-5-2-3-6-18(16)21/h2-3,5-8,12,24H,4,9-11,13-14H2,1H3
• InChIKey: SSJUZFGNDZTTAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.910443
• LogD (pH = 7.4): 3.0472836
• Log P: 3.0493655
• 摩尔折射率: 96.7448 cm^3
• 极化性: 36.265774 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: 2.95
• LOG S: -4.22
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5