2-(3-{4-[(3Z)-hex-3-en-1-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 772667
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1n(cc(n1)CC/C=C\CC)C1CN(c2ncccn2)CCC1
• Canonical SMILES: CC/C=C\CCc1nnn(c1)C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H24N6/c1-2-3-4-5-8-15-13-23(21-20-15)16-9-6-12-22(14-16)17-18-10-7-11-19-17/h3-4,7,10-11,13,16H,2,5-6,8-9,12,14H2,1H3/b4-3-
• InChIKey: YGIPNGPEXJGSQP-ARJAWSKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(3Z)-hex-3-en-1-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-(3-{4-[(3Z)-hex-3-en-1-yl]-1,2,3-triazol-1-yl}piperidin-1-yl)pyrimidine
• 别名: 2-(3-{4-[(3Z)-hex-3-en-1-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.396937
• LogD (pH = 7.4): 3.3990667
• Log P: 3.3990939
• 摩尔折射率: 104.3965 cm^3
• 极化性: 34.33318 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.6
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6