N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 485254
• 分子式: C20H24FN3O2S2
• 平均质量: 421.5518632
• 单一同位素质量: 421.12939724
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2S2/c1-27-20-23-17(13-28-20)19(26)24-10-4-5-14(12-24)8-9-18(25)22-11-15-6-2-3-7-16(15)21/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,22,25)
• InChIKey: ZZWOTDKLUQMLIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6964915
• LogD (pH = 7.4): 3.6964915
• Log P: 3.6964915
• 摩尔折射率: 111.0273 cm^3
• 极化性: 42.2345 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.96
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6