3-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}propanoic acid

• ChemBase编号: 542754
• 分子式: C13H20ClN3O2
• 平均质量: 285.7698
• 单一同位素质量: 285.12440458
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCC1CCCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H20ClN3O2/c1-9-13(14)11(16-15-9)8-17-6-2-3-10(7-17)4-5-12(18)19/h10H,2-8H2,1H3,(H,15,16)(H,18,19)
• InChIKey: QXXUTFUKTPWWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}propanoic acid
• IUPAC传统名: 3-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}propanoic acid
• 别名: 3-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6827567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0296147
• LogD (pH = 7.4): -1.2640722
• Log P: -1.035714
• 摩尔折射率: 75.0429 cm^3
• 极化性: 28.735645 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.96
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5