5-methyl-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 351806
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3ncccc3cc2)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C24H26N4O2S/c1-24(22(29)28(23(30)26-24)15-18-8-12-31-16-18)20-6-10-27(11-7-20)14-17-4-5-19-3-2-9-25-21(19)13-17/h2-5,8-9,12-13,16,20H,6-7,10-11,14-15H2,1H3,(H,26,30)
• InChIKey: OEIIVSRWUPOSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(quinolin-7-ylmethyl)piperidin-4-yl]-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-[1-(7-quinolinylmethyl)-4-piperidinyl]-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.567173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2435708
• LogD (pH = 7.4): 1.939775
• Log P: 3.2926276
• 摩尔折射率: 120.9228 cm^3
• 极化性: 47.920464 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.39
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5