3-(cyclopropylmethyl)-5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 358274
• 分子式: C25H29FN4O3S
• 平均质量: 484.5861632
• 单一同位素质量: 484.19444003
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nc(s2)C)C)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CC1)C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C25H29FN4O3S/c1-15-21(34-16(2)27-15)22(31)29-11-9-19(10-12-29)25(13-17-5-7-20(26)8-6-17)23(32)30(24(33)28-25)14-18-3-4-18/h5-8,18-19H,3-4,9-14H2,1-2H3,(H,28,33)
• InChIKey: HGIDTPGMEPOVIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6118324
• LogD (pH = 7.4): 2.6115975
• Log P: 2.611926
• 摩尔折射率: 126.4143 cm^3
• 极化性: 48.00317 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.14
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6