3-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)phenol

• ChemBase编号: 842593
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C19H25N3O/c1-3-9-22-14-18(15(2)20-22)13-21-10-7-16(8-11-21)17-5-4-6-19(23)12-17/h3-6,12,14,16,23H,1,7-11,13H2,2H3
• InChIKey: CSOUHWZEPFXXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)phenol
• IUPAC传统名: 3-(1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-4-yl)phenol
• 别名: 3-{1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 10.087971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18646038
• LogD (pH = 7.4): 1.9061837
• Log P: 2.979086
• 摩尔折射率: 106.0248 cm^3
• 极化性: 36.157383 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -2.46
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5