(3E)-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one

• ChemBase编号: 461807
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)C/C=C/CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CC/C=C/CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H33N5O/c1-3-4-6-9-19(26)25-14-10-17(11-15-25)20-22-21-18(23(20)2)16-24-12-7-5-8-13-24/h4,6,17H,3,5,7-16H2,1-2H3/b6-4+
• InChIKey: JARBJXBIZCICPP-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: (3E)-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one
• IUPAC传统名: (3E)-1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}hex-3-en-1-one
• 别名: 1-[(3E)-hex-3-enoyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08018444
• LogD (pH = 7.4): 1.3730212
• Log P: 1.4918346
• 摩尔折射率: 108.1221 cm^3
• 极化性: 40.363 Å^3
• 极化表面积: 54.26 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: 2.77
• LOG S: -4.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6