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

• ChemBase编号: 464257
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1C)C)C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-18(14(2)21(3)20-13)12-22-9-5-8-17(11-22)15-6-4-7-16(10-15)19(23)24/h4,6-7,10,17H,5,8-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: HBUJHIVPFXAQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7885208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05659459
• LogD (pH = 7.4): -0.053577606
• Log P: -0.05134363
• 摩尔折射率: 107.2101 cm^3
• 极化性: 36.102184 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4