2-(3-methyl-1H-pyrazol-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 509947
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cn1ccc(n1)C
• InChI: InChI=1S/C20H27N3O/c1-16-6-3-4-8-19(16)10-9-18-7-5-12-22(14-18)20(24)15-23-13-11-17(2)21-23/h3-4,6,8,11,13,18H,5,7,9-10,12,14-15H2,1-2H3
• InChIKey: WKXHYTHMXKSUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4016848
• LogD (pH = 7.4): 3.4025593
• Log P: 3.4025705
• 摩尔折射率: 108.2049 cm^3
• 极化性: 37.23658 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.89
• LOG S: -4.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5