N-[2-(2,4-difluorophenyl)-1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase编号: 597249
• 分子式: C24H29F2N3O2S
• 平均质量: 461.5677664
• 单一同位素质量: 461.19485462
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)C3CC3)C)Cc3c(cc(cc3)F)F)CC2)c(nc(s1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C24H29F2N3O2S/c1-14-22(32-15(2)27-14)24(31)29-10-8-16(9-11-29)21(28(3)23(30)17-4-5-17)12-18-6-7-19(25)13-20(18)26/h6-7,13,16-17,21H,4-5,8-12H2,1-3H3
• InChIKey: PLLMKJVWOWEWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.169218
• LogD (pH = 7.4): 3.169307
• Log P: 3.169308
• 摩尔折射率: 120.3646 cm^3
• 极化性: 45.345486 Å^3
• 极化表面积: 53.51 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: 2.53
• LOG S: -5.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6