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

• ChemBase编号: 325237
• 分子式: C26H31ClN4O3
• 平均质量: 483.00234
• 单一同位素质量: 482.20846855
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(Cl)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C26H31ClN4O3/c1-18(2)10-13-26(24(33)31(25(34)29-26)17-20-7-5-6-14-28-20)19-11-15-30(16-12-19)23(32)21-8-3-4-9-22(21)27/h3-9,14,18-19H,10-13,15-17H2,1-2H3,(H,29,34)
• InChIKey: GOQZQZVIPBMLKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.73006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8605623
• LogD (pH = 7.4): 3.877229
• Log P: 3.8776495
• 摩尔折射率: 130.6251 cm^3
• 极化性: 50.502586 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: 3.49
• LOG S: -6.93
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6