N-[3-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 420205
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(Nc1cc(NC(=O)NCCCN2CCN(CC2)C)ccc1)C1CCCC1
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-25-12-14-26(15-13-25)11-5-10-22-21(28)24-19-9-4-8-18(16-19)23-20(27)17-6-2-3-7-17/h4,8-9,16-17H,2-3,5-7,10-15H2,1H3,(H,23,27)(H2,22,24,28)
• InChIKey: JEWDXRGQEVWYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.1638365
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.93301404
• LogD (pH = 7.4): 0.82130754
• Log P: 1.9334545
• 摩尔折射率: 114.8932 cm^3
• 极化性: 43.075085 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.49
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7