1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 338950
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)C
• InChI: InChI=1S/C23H28N4O/c1-4-11-27-16-20(18(3)25-27)15-26-12-9-23(28,10-13-26)21-7-8-22-19(14-21)6-5-17(2)24-22/h4-8,14,16,28H,1,9-13,15H2,2-3H3
• InChIKey: URKTYXPLLSZPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• 极化性: 44.65396 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
• Acid pKa: 13.961765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27232578
• LogD (pH = 7.4): 1.5951878
• Log P: 2.460449
• 摩尔折射率: 123.9976 cm^3

Provided by Chembridge

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.47