3-hydroxy-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 821164
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCO)CCC1
• Canonical SMILES: OCCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O2/c1-13-4-6-14(7-5-13)16-11-19-20-18(16)15-3-2-9-21(12-15)17(23)8-10-22/h4-7,11,15,22H,2-3,8-10,12H2,1H3,(H,19,20)
• InChIKey: MMAVRROOUYOHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-hydroxy-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.38798
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4563863
• LogD (pH = 7.4): 1.4564517
• Log P: 1.4564526
• 摩尔折射率: 91.167 cm^3
• 极化性: 35.681145 Å^3

Provided by Chembridge

• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.35