N-[2-(2,4-difluorophenyl)-1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 322416
• 分子式: C24H29F2N3O2S2
• 平均质量: 493.6327664
• 单一同位素质量: 493.16692562
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CSc2nc(cs2)C)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C24H29F2N3O2S2/c1-15-13-32-24(27-15)33-14-22(30)29-9-7-16(8-10-29)21(28(2)23(31)17-3-4-17)11-18-5-6-19(25)12-20(18)26/h5-6,12-13,16-17,21H,3-4,7-11,14H2,1-2H3
• InChIKey: VPYVMMKHYMZQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}piperidin-4-yl)ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-[2-(2,4-difluorophenyl)-1-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4-piperidinyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.761288
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7352972
• LogD (pH = 7.4): 3.735337
• Log P: 3.7353375
• 摩尔折射率: 127.348 cm^3
• 极化性: 48.69294 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.71
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8