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

• ChemBase编号: 769353
• 分子式: C23H33FN4O3S
• 平均质量: 464.5965232
• 单一同位素质量: 464.22574016
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)CSC)CC1)CCCN(C)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CCCN(C)C
• InChI: InChI=1S/C23H33FN4O3S/c1-26(2)10-5-11-28-21(30)23(25-22(28)31,15-17-6-4-7-19(24)14-17)18-8-12-27(13-9-18)20(29)16-32-3/h4,6-7,14,18H,5,8-13,15-16H2,1-3H3,(H,25,31)
• InChIKey: RIKKTYRLGDTVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.046313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6997896
• LogD (pH = 7.4): -0.26802933
• Log P: 1.5044508
• 摩尔折射率: 125.1418 cm^3
• 极化性: 48.091385 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.95
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7