2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 843409
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nn(c1C)C)C)C(N1CCC(CC1)(c1ccccc1)O)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)nn(c1C)C)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-13-16(14(2)21(3)20-13)17(18(23)24)22-11-9-19(25,10-12-22)15-7-5-4-6-8-15/h4-8,17,25H,9-12H2,1-3H3,(H,23,24)
• InChIKey: VOZNIPCCKGEXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: (4-hydroxy-4-phenylpiperidin-1-yl)(trimethylpyrazol-4-yl)acetic acid
• 别名: (4-hydroxy-4-phenylpiperidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1469615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3998387
• LogD (pH = 7.4): -1.4071525
• Log P: -1.3996887
• 摩尔折射率: 107.3017 cm^3
• 极化性: 36.83219 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -4.59
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4