1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase编号: 669798
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: n1(c(nnc1C1CCN(C(=O)CN2CCC(CC2)O)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)C(=O)CN1CCC(CC1)O
• InChI: InChI=1S/C19H34N6O2/c1-4-25-17(13-22(2)3)20-21-19(25)15-5-11-24(12-6-15)18(27)14-23-9-7-16(26)8-10-23/h15-16,26H,4-14H2,1-3H3
• InChIKey: VBISNTSJAXHOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.410814
• LogD (pH = 7.4): -1.8251252
• Log P: -1.4644856
• 摩尔折射率: 108.3355 cm^3
• 极化性: 40.925346 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.89
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 6