3-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 357871
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(C(O)(C)C)CCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C15H25N3O3/c1-15(2,21)13-4-3-6-17(11-13)9-12-8-16-18(10-12)7-5-14(19)20/h8,10,13,21H,3-7,9,11H2,1-2H3,(H,19,20)
• InChIKey: OEYBEUHDBINYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[3-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.700644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.159243
• LogD (pH = 7.4): -2.1739354
• Log P: -2.155946
• 摩尔折射率: 91.7886 cm^3
• 极化性: 31.18431 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.42
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6