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

• ChemBase编号: 743354
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C26H32N4O4S/c1-17(2)7-10-26(24(33)30(25(34)28-26)15-21-6-4-5-11-27-21)20-8-12-29(13-9-20)23(32)19-14-22(18(3)31)35-16-19/h4-6,11,14,16-17,20H,7-10,12-13,15H2,1-3H3,(H,28,34)
• InChIKey: REOKVMZHCHZWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.968719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7270477
• LogD (pH = 7.4): 2.7437983
• Log P: 2.7441337
• 摩尔折射率: 133.113 cm^3
• 极化性: 51.066788 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -6.76
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7