2,4-dimethyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 696790
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H31N5O/c1-17-7-4-5-9-22(17)27-13-11-26(12-14-27)20-8-6-10-28(16-20)23(29)21-15-18(2)24-19(3)25-21/h4-5,7,9,15,20H,6,8,10-14,16H2,1-3H3
• InChIKey: QUZQVYHSTGLIEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-6-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.227241
• LogD (pH = 7.4): 2.836659
• Log P: 3.1514745
• 摩尔折射率: 117.2581 cm^3
• 极化性: 44.050137 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: 2.11
• LOG S: -4.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3