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

• ChemBase编号: 862436
• 分子式: C24H35N3O
• 平均质量: 381.5542
• 单一同位素质量: 381.27801276
• SMILES: N1(C(=O)CC2=CCCCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CC1=CCCCC1
• InChI: InChI=1S/C24H35N3O/c1-20-8-5-6-12-23(20)26-16-14-25(15-17-26)22-11-7-13-27(19-22)24(28)18-21-9-3-2-4-10-21/h5-6,8-9,12,22H,2-4,7,10-11,13-19H2,1H3
• InChIKey: RRXPMNNEVYBTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-[1-(1-cyclohexen-1-ylacetyl)-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): 1.8250479
• LogD (pH = 7.4): 3.542566
• Log P: 4.049458
• 摩尔折射率: 117.7067 cm^3
• 极化性: 44.86675 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.69
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4