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

• ChemBase编号: 832860
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H35N3O2/c1-29-23-11-9-21(10-12-23)25-14-16-26(17-15-25)22-8-5-13-27(19-22)24(28)18-20-6-3-2-4-7-20/h6,9-12,22H,2-5,7-8,13-19H2,1H3
• InChIKey: CJNSXIZMQCHPLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1821588
• LogD (pH = 7.4): 2.8918283
• Log P: 3.3783655
• 摩尔折射率: 119.1287 cm^3
• 极化性: 45.6036 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.81
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4