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

• ChemBase编号: 328411
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2CCCC2)cccn1
• Canonical SMILES: O=C(C1CCCC1)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H30N4O/c1-18-7-2-5-11-21(18)26-13-15-27(16-14-26)22-20(10-6-12-24-22)17-25-23(28)19-8-3-4-9-19/h2,5-7,10-12,19H,3-4,8-9,13-17H2,1H3,(H,25,28)
• InChIKey: VJGBVUQEIMTEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6405194
• LogD (pH = 7.4): 4.30022
• Log P: 4.3232846
• 摩尔折射率: 114.7514 cm^3
• 极化性: 43.076805 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.7
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5