2-amino-1-(4-{[5-(hydroxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 471888
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(C(=O)C(N)(C)C)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H27N5O2/c1-19(2,20)18(26)23-10-8-14(9-11-23)12-16-21-22-17(13-25)24(16)15-6-4-3-5-7-15/h3-7,14,25H,8-13,20H2,1-2H3
• InChIKey: VJSJAZWBEACWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(4-{[5-(hydroxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-(4-{[5-(hydroxymethyl)-4-phenyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-methylpropan-1-one
• 别名: (5-{[1-(2-amino-2-methylpropanoyl)piperidin-4-yl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.793943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5963323
• LogD (pH = 7.4): -1.0687386
• Log P: 0.184362
• 摩尔折射率: 111.9457 cm^3
• 极化性: 39.334774 Å^3
• 极化表面积: 97.27 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: 2
• Log P: -0.46
• LOG S: -2.72
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 5