1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-yl)piperazine

• ChemBase编号: 349835
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(c2cnccc2)CCN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: C1CCC(C1)Oc1cccc(c1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C21H27N3O/c1-2-8-20(7-1)25-21-9-3-5-18(15-21)17-23-11-13-24(14-12-23)19-6-4-10-22-16-19/h3-6,9-10,15-16,20H,1-2,7-8,11-14,17H2
• InChIKey: VNYDWANQDHUWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-yl)piperazine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5271515
• LogD (pH = 7.4): 3.2896333
• Log P: 3.6322405
• 摩尔折射率: 101.8688 cm^3
• 极化性: 39.339077 Å^3
• 极化表面积: 28.6 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: 3.65
• LOG S: -3.77
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5