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

• ChemBase编号: 397384
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C25H30N4O4S/c1-3-10-25(23(32)29(24(33)27-25)14-9-20-6-4-5-11-26-20)19-7-12-28(13-8-19)22(31)18-15-21(17(2)30)34-16-18/h4-6,11,15-16,19H,3,7-10,12-14H2,1-2H3,(H,27,33)
• InChIKey: NCJAEXFFLIDDDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.959855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2056274
• LogD (pH = 7.4): 2.2488565
• Log P: 2.2495587
• 摩尔折射率: 128.6628 cm^3
• 极化性: 49.23498 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: 1.38
• LOG S: -6.23
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6