N-{3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 369614
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(c2ncccn2)CC1)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c27-19(16-5-1-2-6-16)24-18-8-3-7-17(15-18)20(28)25-11-13-26(14-12-25)21-22-9-4-10-23-21/h3-4,7-10,15-16H,1-2,5-6,11-14H2,(H,24,27)
• InChIKey: BHISONCSOXQYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}cyclopentanecarboxamide
• 别名: N-{3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.671993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.669278
• LogD (pH = 7.4): 2.6713707
• Log P: 2.6713977
• 摩尔折射率: 109.5529 cm^3
• 极化性: 40.270493 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4