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

• ChemBase编号: 786657
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nn(c1)CC)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-18(14(2)20-22)12-21-10-4-5-17(11-21)15-6-8-16(9-7-15)19(23)24/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,23,24)
• InChIKey: GGAZSYKLEWJGSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9171202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09998134
• LogD (pH = 7.4): 0.1022517
• Log P: 0.10627586
• 摩尔折射率: 106.809 cm^3
• 极化性: 36.180733 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: 2.87
• LOG S: -4.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5