1-{[3-(cyclopentyloxy)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 507706
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(Cc2ncccc2C)CCN(Cc2cc(OC3CCCC3)ccc2)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H31N3O/c1-19-6-5-11-24-23(19)18-26-14-12-25(13-15-26)17-20-7-4-10-22(16-20)27-21-8-2-3-9-21/h4-7,10-11,16,21H,2-3,8-9,12-15,17-18H2,1H3
• InChIKey: FAGMZPDFSJFNQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9390204
• LogD (pH = 7.4): 3.64303
• Log P: 4.060487
• 摩尔折射率: 110.5019 cm^3
• 极化性: 43.345688 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.97
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6