5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 374276
• 分子式: C24H29ClN4O3S
• 平均质量: 489.03006
• 单一同位素质量: 488.16488949
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(ccs2)Cl)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C24H29ClN4O3S/c1-16(2)6-10-24(22(31)29(23(32)27-24)15-18-5-3-4-11-26-18)17-7-12-28(13-8-17)21(30)20-19(25)9-14-33-20/h3-5,9,11,14,16-17H,6-8,10,12-13,15H2,1-2H3,(H,27,32)
• InChIKey: IIYOMGRPPNNIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.576058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7734427
• LogD (pH = 7.4): 3.790025
• Log P: 3.790531
• 摩尔折射率: 127.515 cm^3
• 极化性: 49.235733 Å^3
• 极化表面积: 82.61 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: 3.24
• LOG S: -6.72
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6