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

• ChemBase编号: 455736
• 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(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H24FN3O/c20-18-6-1-4-16(14-18)7-8-17-5-2-11-22(15-17)19(24)9-13-23-12-3-10-21-23/h1,3-4,6,10,12,14,17H,2,5,7-9,11,13,15H2
• InChIKey: QVBSEZPFDIATKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[2-(3-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: 35.206932 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: -4.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6