2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 435011
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnn(c1C)CC
• InChI: InChI=1S/C19H35N5O/c1-4-24-16(2)17(13-20-24)14-22-10-11-23(19(15-22)7-12-25)18-5-8-21(3)9-6-18/h13,18-19,25H,4-12,14-15H2,1-3H3
• InChIKey: RSTISXSSMKSDCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0569777
• LogD (pH = 7.4): -1.9318833
• Log P: 0.20242243
• 摩尔折射率: 115.7315 cm^3
• 极化性: 40.180965 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.4
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5