1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 604569
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H27N3O2/c1-3-17-14(2)19(22-21-17)20(25)23-11-9-16(10-12-23)18(24)13-15-7-5-4-6-8-15/h4-8,16,18,24H,3,9-13H2,1-2H3,(H,21,22)
• InChIKey: NNZCVPMGRZPSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 11.711749
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6921988
• LogD (pH = 7.4): 2.6922903
• Log P: 2.6923125
• 摩尔折射率: 100.3344 cm^3
• 极化性: 37.641514 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 1.51
• LOG S: -2.98
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5