N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 708262
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CSc2ccncc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CSc1ccncc1
• InChI: InChI=1S/C19H22FN3OS/c20-18-6-2-1-4-15(18)12-23-11-3-5-16(13-23)22-19(24)14-25-17-7-9-21-10-8-17/h1-2,4,6-10,16H,3,5,11-14H2,(H,22,24)
• InChIKey: CCXSTWRPIZOCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.522389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75132763
• LogD (pH = 7.4): 2.1839585
• Log P: 2.3185575
• 摩尔折射率: 99.6704 cm^3
• 极化性: 38.458073 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.03
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6