5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 402280
• 分子式: C24H31FN4O3S
• 平均质量: 474.5913432
• 单一同位素质量: 474.21009009
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)F)OC)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H31FN4O3S/c1-4-24(22(30)29(23(31)27-24)12-9-21-16(2)26-15-33-21)18-7-10-28(11-8-18)14-17-5-6-19(25)20(13-17)32-3/h5-6,13,15,18H,4,7-12,14H2,1-3H3,(H,27,31)
• InChIKey: KCUOSWVCBXRGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(4-fluoro-3-methoxybenzyl)-4-piperidinyl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.089256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74492705
• LogD (pH = 7.4): 2.4871337
• Log P: 3.0733476
• 摩尔折射率: 125.5487 cm^3
• 极化性: 48.12114 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.09
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6