1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 732884
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n(nc1)CC=C)C)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H26N4O/c1-4-9-23-16(3)17(13-21-23)14-22-10-7-19(24,8-11-22)18-6-5-15(2)12-20-18/h4-6,12-13,24H,1,7-11,14H2,2-3H3
• InChIKey: GKSLJRYNZUGZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5033988
• LogD (pH = 7.4): 1.2624544
• Log P: 1.9212145
• 摩尔折射率: 108.5553 cm^3
• 极化性: 37.10265 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.95
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5