5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 361050
• 分子式: C25H37ClN4O3
• 平均质量: 477.03928
• 单一同位素质量: 476.25541874
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C25H37ClN4O3/c1-18(2)8-11-25(23(32)30(24(33)27-25)15-14-28(3)4)20-9-12-29(13-10-20)22(31)17-19-6-5-7-21(26)16-19/h5-7,16,18,20H,8-15,17H2,1-4H3,(H,27,33)
• InChIKey: UHAPKVNPCZAGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chlorophenyl)acetyl]-4-piperidinyl}-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.674672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39437962
• LogD (pH = 7.4): 2.1415603
• Log P: 3.2881868
• 摩尔折射率: 130.7621 cm^3
• 极化性: 50.891457 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.23
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7