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

• ChemBase编号: 350650
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)C)Cc1cscc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C21H24N4O4S/c1-21(19(27)25(20(28)23-21)12-14-7-11-30-13-14)15-5-9-24(10-6-15)18(26)16-4-3-8-22-17(16)29-2/h3-4,7-8,11,13,15H,5-6,9-10,12H2,1-2H3,(H,23,28)
• InChIKey: LDKFBURYWAVKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.896154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7106167
• LogD (pH = 7.4): 1.7105446
• Log P: 1.7106823
• 摩尔折射率: 111.9504 cm^3
• 极化性: 42.501427 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -5.69
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4