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

• ChemBase编号: 619334
• 分子式: C18H22FN3OS2
• 平均质量: 379.5151832
• 单一同位素质量: 379.11883256
• SMILES: c1(nc(sc1)SC)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H22FN3OS2/c1-21(17(23)16-12-25-18(20-16)24-2)14-7-5-9-22(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
• InChIKey: HCSKGIWYHFHGFR-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-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3685849
• LogD (pH = 7.4): 3.8013513
• Log P: 3.9797325
• 摩尔折射率: 102.0577 cm^3
• 极化性: 38.8328 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.58
• LOG S: -3.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4