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

• ChemBase编号: 746086
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)C2=CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)C1=CCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-18(2)10-13-25(20-11-15-28(16-12-20)22(30)19-7-3-4-8-19)23(31)29(24(32)27-25)17-21-9-5-6-14-26-21/h5-7,9,14,18,20H,3-4,8,10-13,15-17H2,1-2H3,(H,27,32)
• InChIKey: AZLBOLWSGWVOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.51275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9216652
• LogD (pH = 7.4): 2.938499
• Log P: 2.9387517
• 摩尔折射率: 122.6269 cm^3
• 极化性: 47.464832 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.26
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6