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

• ChemBase编号: 865774
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)C2CNCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C20H25N5O/c26-19(17-7-4-9-21-15-17)24-11-13-25(14-12-24)20-22-10-8-18(23-20)16-5-2-1-3-6-16/h1-3,5-6,8,10,17,21H,4,7,9,11-15H2
• InChIKey: JMTYONPGIGWURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-phenyl-2-[4-(piperidine-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-phenyl-2-[4-(piperidin-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): -0.98990893
• LogD (pH = 7.4): 0.03548689
• Log P: 2.2031403
• 摩尔折射率: 102.46 cm^3
• 极化性: 40.3313 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: 2.52
• LOG S: -3.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3