3-methyl-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}but-2-en-1-one

• ChemBase编号: 391304
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)C=C(C)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CC(=CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C21H31N3O/c1-17(2)15-21(25)24-10-6-8-19(16-24)22-11-13-23(14-12-22)20-9-5-4-7-18(20)3/h4-5,7,9,15,19H,6,8,10-14,16H2,1-3H3
• InChIKey: FWABZEVZXZRQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2902507
• LogD (pH = 7.4): 3.014189
• Log P: 3.5392232
• 摩尔折射率: 105.6826 cm^3
• 极化性: 40.067097 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3