1-(6-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 430597
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(c2ncc(C(=O)C)cc2)CCN(CC1)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C21H25N3O2/c1-17(25)19-7-10-21(22-16-19)24-14-12-23(13-15-24)11-3-4-18-5-8-20(26-2)9-6-18/h3-10,16H,11-15H2,1-2H3/b4-3+
• InChIKey: ZEILHJMSHUGWIX-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 16.073154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0456016
• LogD (pH = 7.4): 2.9944437
• Log P: 3.0395594
• 摩尔折射率: 106.4905 cm^3
• 极化性: 39.943024 Å^3
• 极化表面积: 45.67 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: 2.71
• LOG S: -3.07
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6