4-[(6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine

• ChemBase编号: 433270
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(c2ncc(CN3CCOCC3)cc2)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O1CCN(CC1)Cc1ccc(nc1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-5-21(6-3-1)7-4-10-25-11-13-27(14-12-25)23-9-8-22(19-24-23)20-26-15-17-28-18-16-26/h1-9,19H,10-18,20H2/b7-4+
• InChIKey: PITBFHSTIPGLJR-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)methyl]morpholine
• 别名: 4-[(6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}pyridin-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): 0.59321445
• LogD (pH = 7.4): 3.0610619
• Log P: 3.3624794
• 摩尔折射率: 117.2417 cm^3
• 极化性: 44.40678 Å^3
• 极化表面积: 31.84 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: 2.53
• LOG S: -3.11
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6