4-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 354753
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC(c2ncncc2)CCC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H27N5O/c1-24-11-13-25(14-12-24)19-6-4-17(5-7-19)21(27)26-10-2-3-18(15-26)20-8-9-22-16-23-20/h4-9,16,18H,2-3,10-15H2,1H3
• InChIKey: HVZPFOAYZYMKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 4-{1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.382366
• LogD (pH = 7.4): 1.3398713
• Log P: 1.8598711
• 摩尔折射率: 108.3065 cm^3
• 极化性: 40.58516 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3