(3E)-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pent-3-en-1-one

• ChemBase编号: 588515
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: C/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H31N5O2/c1-3-4-5-18(26)24-12-6-15(7-13-24)19-21-20-17(22(19)2)14-23-10-8-16(25)9-11-23/h3-4,15-16,25H,5-14H2,1-2H3/b4-3+
• InChIKey: FVMZFZNEAUYDCG-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pent-3-en-1-one
• IUPAC传统名: (3E)-1-(4-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)pent-3-en-1-one
• 别名: 1-[(4-methyl-5-{1-[(3E)-pent-3-enoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4297339
• LogD (pH = 7.4): -0.5258356
• Log P: -0.48504058
• 摩尔折射率: 105.1034 cm^3
• 极化性: 39.1524 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.18
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5