2-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 589753
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(n2nccc2)cc(cc1)C)C(N1CCC(CC1)CO)C(=O)O
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc(cc1n1cccn1)C)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-13-3-4-15(16(11-13)21-8-2-7-19-21)17(18(23)24)20-9-5-14(12-22)6-10-20/h2-4,7-8,11,14,17,22H,5-6,9-10,12H2,1H3,(H,23,24)
• InChIKey: ICVCFWKDRZMYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)piperidin-1-yl][4-methyl-2-(pyrazol-1-yl)phenyl]acetic acid
• 别名: [4-(hydroxymethyl)piperidin-1-yl][4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9558914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7475032
• LogD (pH = 7.4): -0.750342
• Log P: -0.74752694
• 摩尔折射率: 92.3758 cm^3
• 极化性: 35.82542 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.2
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5