1-(4-methylpiperazin-1-yl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 663047
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(CC2)C)CCC1)c1c[nH]nc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H27N5O2/c1-20-7-9-21(10-8-20)16(23)5-4-14-3-2-6-22(13-14)17(24)15-11-18-19-12-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)
• InChIKey: NTWRSQCWHNOTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-methyl-4-{3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]propanoyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.97336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7178515
• LogD (pH = 7.4): -0.31678438
• Log P: -0.15281415
• 摩尔折射率: 93.7639 cm^3
• 极化性: 35.2192 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.5
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 4