N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentanecarboxamide

• ChemBase编号: 858381
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)C2CCCC2)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)C1CCCC1
• InChI: InChI=1S/C23H30N4O2/c1-29-21-11-5-4-10-20(21)26-13-15-27(16-14-26)22-19(9-6-12-24-22)17-25-23(28)18-7-2-3-8-18/h4-6,9-12,18H,2-3,7-8,13-17H2,1H3,(H,25,28)
• InChIKey: IEPXDYRNWGUZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentanecarboxamide
• IUPAC传统名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)cyclopentanecarboxamide
• 别名: N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.972262
• LogD (pH = 7.4): 3.6291704
• Log P: 3.6521919
• 摩尔折射率: 116.1734 cm^3
• 极化性: 43.82586 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5