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

• ChemBase编号: 377474
• 分子式: C26H38N4O3
• 平均质量: 454.60492
• 单一同位素质量: 454.2943911
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CC2CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C26H38N4O3/c1-19(2)10-13-26(24(32)30(25(33)28-26)18-22-9-5-6-14-27-22)21-11-15-29(16-12-21)23(31)17-20-7-3-4-8-20/h5-6,9,14,19-21H,3-4,7-8,10-13,15-18H2,1-2H3,(H,28,33)
• InChIKey: LOWYGYKQEZPFKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.432897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2598798
• LogD (pH = 7.4): 3.276706
• Log P: 3.2769654
• 摩尔折射率: 126.3261 cm^3
• 极化性: 49.547237 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.23
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7