3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-{1-[4-(methylsulfanyl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 318186
• 分子式: C27H30FN3O3S
• 平均质量: 495.6088032
• 单一同位素质量: 495.19919106
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(SC)cc2)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CC1CC1
• InChI: InChI=1S/C27H30FN3O3S/c1-35-23-10-6-20(7-11-23)24(32)30-14-12-21(13-15-30)27(16-18-4-8-22(28)9-5-18)25(33)31(26(34)29-27)17-19-2-3-19/h4-11,19,21H,2-3,12-17H2,1H3,(H,29,34)
• InChIKey: QIFQEHYOTHTFIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1944733
• LogD (pH = 7.4): 4.194275
• Log P: 4.194476
• 摩尔折射率: 135.1485 cm^3
• 极化性: 51.491707 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.66
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6