1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 736388
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24FN3O2/c1-22-12-15(11-21-22)4-9-19(24)23-10-2-3-16(13-23)14-25-18-7-5-17(20)6-8-18/h5-8,11-12,16H,2-4,9-10,13-14H2,1H3
• InChIKey: VQFFUNSHPCTCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4207995
• LogD (pH = 7.4): 2.4209018
• Log P: 2.420903
• 摩尔折射率: 105.4054 cm^3
• 极化性: 35.899235 Å^3
• 极化表面积: 47.36 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: 2.56
• LOG S: -3.9
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6