1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperidine-3-carboxamide

• ChemBase编号: 619745
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(c(nn(c1)CCN1CC(C(=O)N)CCC1)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1cn(nc1C)CCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H32N6O/c1-15-17(13-23-8-6-21(2)7-9-23)14-24(20-15)11-10-22-5-3-4-16(12-22)18(19)25/h14,16H,3-13H2,1-2H3,(H2,19,25)
• InChIKey: WFQRNMHEEDADHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1H-pyrazol-1-yl}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.883406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.844198
• LogD (pH = 7.4): -2.3847466
• Log P: -0.2382876
• 摩尔折射率: 112.2149 cm^3
• 极化性: 38.926258 Å^3
• 极化表面积: 70.63 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.24
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 6