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

• ChemBase编号: 517634
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)CC2CCCC2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-28-22-11-5-4-10-21(22)25-15-13-24(14-16-25)20-9-6-12-26(18-20)23(27)17-19-7-2-3-8-19/h4-5,10-11,19-20H,2-3,6-9,12-18H2,1H3
• InChIKey: UWUDAGGDPIEOAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4072652
• LogD (pH = 7.4): 3.018625
• Log P: 3.3393764
• 摩尔折射率: 113.6777 cm^3
• 极化性: 44.00231 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: 2.93
• LOG S: -3.59
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4