[1-({1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 753751
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: n1nc(cn1CC1CN(C/C=C/C=C/c2ccc(F)cc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C/C=C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5/c21-19-9-7-17(8-10-19)5-2-1-3-11-25-12-4-6-18(14-25)15-26-16-20(13-22)23-24-26/h1-3,5,7-10,16,18H,4,6,11-15,22H2/b3-1+,5-2+
• InChIKey: MGJITHODMKRYGR-MGBLWKCQSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]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): -2.952352
• LogD (pH = 7.4): 0.3274429
• Log P: 2.7607403
• 摩尔折射率: 116.9061 cm^3
• 极化性: 39.43191 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.53
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 7