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

• ChemBase编号: 321421
• 分子式: C27H35N3O2
• 平均质量: 433.5857
• 单一同位素质量: 433.27292738
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(CC(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)CC(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C27H35N3O2/c1-20(2)13-16-27(25(31)28-26(32)29-27)23-14-17-30(18-15-23)19-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,23-24H,13-19H2,1-2H3,(H2,28,29,31,32)
• InChIKey: GYTZMOZGWDWOMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.319092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4612215
• LogD (pH = 7.4): 2.5624447
• Log P: 4.4858174
• 摩尔折射率: 127.9826 cm^3
• 极化性: 49.964745 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.75
• LOG S: -5.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7