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

• ChemBase编号: 862013
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1nc(cn1CC1CN(C(=O)C/C=C/c2ccccc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N5O/c20-12-18-15-24(22-21-18)14-17-9-5-11-23(13-17)19(25)10-4-8-16-6-2-1-3-7-16/h1-4,6-8,15,17H,5,9-14,20H2/b8-4+
• InChIKey: WXUKNLZZYXOAAS-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4-phenylbut-3-en-1-one
• IUPAC传统名: (3E)-1-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-4-phenylbut-3-en-1-one
• 别名: 1-[1-({1-[(3E)-4-phenylbut-3-enoyl]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): -1.1379333
• LogD (pH = 7.4): 0.5271564
• Log P: 1.4275838
• 摩尔折射率: 110.7516 cm^3
• 极化性: 37.94552 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 0.07
• LOG S: -3.05
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6