1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methyl-2-(phenylamino)propan-1-one

• ChemBase编号: 850005
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1nc(cn1CC1CN(C(=O)C(Nc2ccccc2)(C)C)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)C(Nc1ccccc1)(C)C
• InChI: InChI=1S/C19H28N6O/c1-19(2,21-16-8-4-3-5-9-16)18(26)24-10-6-7-15(12-24)13-25-14-17(11-20)22-23-25/h3-5,8-9,14-15,21H,6-7,10-13,20H2,1-2H3
• InChIKey: YSPPOIZESOEPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methyl-2-(phenylamino)propan-1-one
• IUPAC传统名: 1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-methyl-2-(phenylamino)propan-1-one
• 别名: N-[2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-1,1-dimethyl-2-oxoethyl]aniline

理论计算性质

JChem

• Acid pKa: 15.9271755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4336637
• LogD (pH = 7.4): 0.23177949
• Log P: 1.1322114
• 摩尔折射率: 114.611 cm^3
• 极化性: 39.255142 Å^3
• 极化表面积: 89.07 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.47
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6