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

• ChemBase编号: 468098
• 分子式: C23H29ClN4O2S
• 平均质量: 461.01996
• 单一同位素质量: 460.16997487
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(Cl)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN4O2S/c1-3-23(18-8-11-27(12-9-18)14-17-4-6-19(24)7-5-17)21(29)28(22(30)26-23)13-10-20-16(2)25-15-31-20/h4-7,15,18H,3,8-14H2,1-2H3,(H,26,30)
• InChIKey: RMIVZGRSFFHBAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.332547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2854867
• LogD (pH = 7.4): 3.0417476
• Log P: 3.6923616
• 摩尔折射率: 123.6739 cm^3
• 极化性: 47.77262 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: 3.8
• LOG S: -5.53
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6