1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 617174
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(cn[nH]1)CC)C1CCN(C(=O)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O2/c1-3-15-13-20-21-19(15)16-7-9-22(10-8-16)18(23)12-14-5-4-6-17(11-14)24-2/h4-6,11,13,16H,3,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: YNWKPYJBBSLVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[(3-methoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4690053
• LogD (pH = 7.4): 2.4691412
• Log P: 2.469143
• 摩尔折射率: 95.5141 cm^3
• 极化性: 36.218742 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5