N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 745931
• 分子式: C19H24FN3OS2
• 平均质量: 393.5417632
• 单一同位素质量: 393.13448262
• SMILES: c1(nc(cs1)C)SCC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CSc1scc(n1)C
• InChI: InChI=1S/C19H24FN3OS2/c1-14-12-25-19(21-14)26-13-18(24)22(2)16-7-5-9-23(11-16)10-15-6-3-4-8-17(15)20/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3
• InChIKey: RYPXFAVXSDUQCB-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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.748547
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5958976
• LogD (pH = 7.4): 3.046211
• Log P: 3.234319
• 摩尔折射率: 105.9972 cm^3
• 极化性: 40.785374 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: 4.3
• LOG S: -3.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6