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

• ChemBase编号: 323436
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCOCC1)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H31N5O/c1-25-21(18-27-14-16-28-17-15-27)23-24-22(25)20-9-12-26(13-10-20)11-5-8-19-6-3-2-4-7-19/h2-8,20H,9-18H2,1H3/b8-5+
• InChIKey: JFUCVKQDKCDEBF-VMPITWQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9517761
• LogD (pH = 7.4): 0.8895046
• Log P: 1.8581423
• 摩尔折射率: 116.1681 cm^3
• 极化性: 43.60405 Å^3
• 极化表面积: 46.42 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.96
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6