1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 742823
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(=O)C2=CCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H31N3O/c1-18-7-2-5-11-21(18)24-15-13-23(14-16-24)20-10-6-12-25(17-20)22(26)19-8-3-4-9-19/h2,5,7-8,11,20H,3-4,6,9-10,12-17H2,1H3
• InChIKey: JCYBWBKNXHITIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(1-cyclopenten-1-ylcarbonyl)-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): 1.4828647
• LogD (pH = 7.4): 3.1905646
• Log P: 3.6722553
• 摩尔折射率: 108.5565 cm^3
• 极化性: 41.177135 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: 3.41
• LOG S: -4.26
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3