1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 703764
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C19H24FN3O/c20-18-8-6-16(7-9-18)4-5-17-3-1-12-22(15-17)19(24)10-14-23-13-2-11-21-23/h2,6-9,11,13,17H,1,3-5,10,12,14-15H2
• InChIKey: MONWNJQHDHTYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 3-[2-(4-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: 35.20656 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: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6