3-(1-methyl-1H-pyrazol-5-yl)-1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 559814
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C20H33N5O2/c1-22-12-14-24(15-13-22)19(26)7-5-17-4-3-11-25(16-17)20(27)8-6-18-9-10-21-23(18)2/h9-10,17H,3-8,11-16H2,1-2H3
• InChIKey: NPENLVFIAGTWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 1-methyl-4-(3-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4054353
• LogD (pH = 7.4): -0.0031322907
• Log P: 0.15968964
• 摩尔折射率: 117.6638 cm^3
• 极化性: 40.85675 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6