3-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 492143
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1c(onc1C)CC1CCN(Cc2cn(nc2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C16H23N5O3/c1-12-18-15(24-19-12)8-13-2-5-20(6-3-13)10-14-9-17-21(11-14)7-4-16(22)23/h9,11,13H,2-8,10H2,1H3,(H,22,23)
• InChIKey: SMGRFQHDAFJELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-[4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7008753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.002813
• LogD (pH = 7.4): -2.0813313
• Log P: -2.001714
• 摩尔折射率: 100.3406 cm^3
• 极化性: 33.325672 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -4.86
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7