N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 652965
• 分子式: C18H25FN2O2S
• 平均质量: 352.4667032
• 单一同位素质量: 352.16207727
• SMILES: N1(C(=O)CSC)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C18H25FN2O2S/c1-24-13-18(23)21-10-4-5-14(12-21)8-9-17(22)20-11-15-6-2-3-7-16(15)19/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,20,22)
• InChIKey: HODVWMYUQWSZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(methylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.878119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0987813
• LogD (pH = 7.4): 2.0987813
• Log P: 2.0987813
• 摩尔折射率: 95.7684 cm^3
• 极化性: 36.84968 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6