4-methyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 617468
• 分子式: C21H34N6O
• 平均质量: 386.53426
• 单一同位素质量: 386.27940974
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCN(CC4)C)CCC3)CC2)nc(ccn1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C21H34N6O/c1-17-5-8-22-21(23-17)26-10-6-19(7-11-26)27-9-3-4-18(16-27)20(28)25-14-12-24(2)13-15-25/h5,8,18-19H,3-4,6-7,9-16H2,1-2H3
• InChIKey: ZTZYRJBHPSWZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-(4-methylpyrimidin-2-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.1086044
• LogD (pH = 7.4): -1.4312228
• Log P: 0.7112888
• 摩尔折射率: 113.0331 cm^3
• 极化性: 42.98341 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.78
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3