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

• ChemBase编号: 574315
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)Cn1ccc(n1)C
• InChI: InChI=1S/C19H24FN3O/c1-15-10-12-23(21-15)14-19(24)22-11-4-5-16(13-22)8-9-17-6-2-3-7-18(17)20/h2-3,6-7,10,12,16H,4-5,8-9,11,13-14H2,1H3
• InChIKey: AVLIWSKGDZAESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 3-[2-(2-fluorophenyl)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): 3.0309653
• LogD (pH = 7.4): 3.0318398
• Log P: 3.031851
• 摩尔折射率: 103.3801 cm^3
• 极化性: 35.12886 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: 3.59
• LOG S: -4.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5