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

• ChemBase编号: 328298
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(=O)CCn2nccc2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCn1cccn1
• InChI: InChI=1S/C19H24FN3O/c20-18-7-2-1-6-17(18)9-8-16-5-3-12-22(15-16)19(24)10-14-23-13-4-11-21-23/h1-2,4,6-7,11,13,16H,3,5,8-10,12,14-15H2
• InChIKey: KUTZRUJEGYPYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1373587
• LogD (pH = 7.4): 3.137492
• Log P: 3.1374936
• 摩尔折射率: 103.488 cm^3
• 极化性: 35.208294 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6