4-(3,3-diphenylpiperidine-1-carbonyl)imidazolidin-2-one

• ChemBase编号: 748271
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)C2NC(=O)NC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-19(18-14-22-20(26)23-18)24-13-7-12-21(15-24,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H2,22,23,26)
• InChIKey: ZAHMJFBPMXZRGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidine-1-carbonyl)imidazolidin-2-one
• IUPAC传统名: 4-(3,3-diphenylpiperidine-1-carbonyl)imidazolidin-2-one
• 别名: 4-[(3,3-diphenylpiperidin-1-yl)carbonyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.548279
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.10329
• LogD (pH = 7.4): 2.1032898
• Log P: 2.10329
• 摩尔折射率: 110.1086 cm^3
• 极化性: 38.586758 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3