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

• ChemBase编号: 641955
• 分子式: C20H24FN3OS
• 平均质量: 373.4874632
• 单一同位素质量: 373.16241162
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CSc2ccncc2)C)CCC1
• Canonical SMILES: CN(C(=O)CSc1ccncc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3OS/c1-23(20(25)15-26-18-8-10-22-11-9-18)17-6-4-12-24(14-17)13-16-5-2-3-7-19(16)21/h2-3,5,7-11,17H,4,6,12-15H2,1H3
• InChIKey: FALWUVFFLVTECV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.83543
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.76937866
• LogD (pH = 7.4): 2.3402188
• Log P: 2.5422335
• 摩尔折射率: 104.5671 cm^3
• 极化性: 40.297928 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.55
• LOG S: -2.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6