N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 479837
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(ncc(c1)CNC(=O)CCC1N(C)CCCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(NCc1cnn(c1)c1cccc(c1)F)CCC1CCCCN1C
• InChI: InChI=1S/C19H25FN4O/c1-23-10-3-2-6-17(23)8-9-19(25)21-12-15-13-22-24(14-15)18-7-4-5-16(20)11-18/h4-5,7,11,13-14,17H,2-3,6,8-10,12H2,1H3,(H,21,25)
• InChIKey: SIQSLFPBFSISPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.989764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9140465
• LogD (pH = 7.4): 0.36314583
• Log P: 2.473687
• 摩尔折射率: 97.2489 cm^3
• 极化性: 37.475178 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6