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

• ChemBase编号: 691183
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H27N3O2/c1-4-23-15(3)19(14(2)21-23)13-22-11-5-6-18(12-22)16-7-9-17(10-8-16)20(24)25/h7-10,18H,4-6,11-13H2,1-3H3,(H,24,25)
• InChIKey: BNAARUKRYQWQTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9292145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29813433
• LogD (pH = 7.4): 0.30348346
• Log P: 0.30581588
• 摩尔折射率: 111.9587 cm^3
• 极化性: 37.94335 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.33
• LOG S: -4.53
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5