4-ethyl-6-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 724675
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: C(=O)(C1CN(C2CCN(c3cc(ncn3)CC)CC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H36N6O/c1-3-19-15-21(24-17-23-19)26-9-6-20(7-10-26)28-8-4-5-18(16-28)22(29)27-13-11-25(2)12-14-27/h15,17-18,20H,3-14,16H2,1-2H3
• InChIKey: VINWTVFUHWCPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(6-ethylpyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9165058
• LogD (pH = 7.4): -0.9118732
• Log P: 1.3274962
• 摩尔折射率: 118.0275 cm^3
• 极化性: 44.819492 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.44
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4