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

• ChemBase编号: 393952
• 分子式: C23H29FN4O2S
• 平均质量: 444.5653632
• 单一同位素质量: 444.19952541
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(F)ccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O2S/c1-3-23(18-7-10-27(11-8-18)14-17-5-4-6-19(24)13-17)21(29)28(22(30)26-23)12-9-20-16(2)25-15-31-20/h4-6,13,15,18H,3,7-12,14H2,1-2H3,(H,26,30)
• InChIKey: WCPVWQJZFIBFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.064886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6881936
• LogD (pH = 7.4): 2.4593415
• Log P: 3.2310188
• 摩尔折射率: 119.0855 cm^3
• 极化性: 45.579334 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.15
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6