1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-methylbut-2-en-1-one

• ChemBase编号: 838124
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C=C(C)C)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-17(2)15-21(25)24-10-4-5-19(16-24)23-13-11-22(12-14-23)18-6-8-20(26-3)9-7-18/h6-9,15,19H,4-5,10-14,16H2,1-3H3
• InChIKey: JEADFBYWBQJUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-methylbut-2-en-1-one
• IUPAC传统名: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-methylbut-2-en-1-one
• 别名: 1-(4-methoxyphenyl)-4-[1-(3-methyl-2-butenoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6460682
• LogD (pH = 7.4): 2.3629506
• Log P: 2.8681307
• 摩尔折射率: 107.1046 cm^3
• 极化性: 40.80519 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.36
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3