5-({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}carbamoyl)thiophene-2-carboxylic acid

• ChemBase编号: 695818
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: s1c(C(=O)NCC2(N3CCN(CC3)C)CCCC2)ccc1C(=O)O
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-19-8-10-20(11-9-19)17(6-2-3-7-17)12-18-15(21)13-4-5-14(24-13)16(22)23/h4-5H,2-3,6-12H2,1H3,(H,18,21)(H,22,23)
• InChIKey: HDZAIUNCFGUJIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}carbamoyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}carbamoyl)thiophene-2-carboxylic acid
• 别名: 5-[({[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}amino)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3306327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83604574
• LogD (pH = 7.4): -0.8931463
• Log P: -0.8362307
• 摩尔折射率: 94.3353 cm^3
• 极化性: 36.078064 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5