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

• ChemBase编号: 502329
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c([nH]nc1C)C)CN1CCC(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCC1CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H23N3O2/c1-10-13(11(2)16-15-10)9-17-7-5-12(6-8-17)3-4-14(18)19/h12H,3-9H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: COGFDAHKOMPSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1823034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4884937
• LogD (pH = 7.4): -1.4811455
• Log P: -1.47569
• 摩尔折射率: 75.5873 cm^3
• 极化性: 28.54973 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: 1.23
• LOG S: -4.26
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5