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

• ChemBase编号: 701983
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(ccn1CC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1ccc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-2-21-10-8-17(19-21)13-20-9-4-7-16(12-20)14-5-3-6-15(11-14)18(22)23/h3,5-6,8,10-11,16H,2,4,7,9,12-13H2,1H3,(H,22,23)
• InChIKey: VBZYGRPIODMYJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06984604
• LogD (pH = 7.4): 0.01122375
• Log P: 0.07241135
• 摩尔折射率: 101.6953 cm^3
• 极化性: 34.420578 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: 2.41
• LOG S: -3.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5