4-phenyl-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 475298
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)C2CNCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1ccccc1)C1CNCC1
• InChI: InChI=1S/C19H23N5O/c25-18(16-6-8-20-14-16)23-10-12-24(13-11-23)19-21-9-7-17(22-19)15-4-2-1-3-5-15/h1-5,7,9,16,20H,6,8,10-14H2
• InChIKey: SBZCTMKFTNTODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-phenyl-2-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-phenyl-2-[4-(pyrrolidin-3-ylcarbonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.483006
• LogD (pH = 7.4): -1.1065872
• Log P: 1.7585716
• 摩尔折射率: 97.859 cm^3
• 极化性: 38.486763 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3