1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 677404
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1nc(cn1CC1CN(C(=O)CC2=CCCCC2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C17H27N5O/c18-10-16-13-22(20-19-16)12-15-7-4-8-21(11-15)17(23)9-14-5-2-1-3-6-14/h5,13,15H,1-4,6-12,18H2
• InChIKey: AUGFSPNWUZFETM-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-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(cyclohex-1-en-1-yl)ethanone
• 别名: 1-(1-{[1-(cyclohex-1-en-1-ylacetyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6856652
• LogD (pH = 7.4): -0.020574886
• Log P: 0.87985253
• 摩尔折射率: 102.3384 cm^3
• 极化性: 34.91707 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.88
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5