1-[3-(benzyloxy)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 513425
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(CC(=O)N2CC(OCc3ccccc3)CCC2)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-14-18(15(2)21-20-14)11-19(23)22-10-6-9-17(12-22)24-13-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,20,21)
• InChIKey: FMWHCBXJSDMQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0265028
• LogD (pH = 7.4): 2.0295424
• Log P: 2.0295813
• 摩尔折射率: 95.2771 cm^3
• 极化性: 36.151016 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: 2.62
• LOG S: -3.83
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5