N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

• ChemBase编号: 679660
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(n(ncc1)C1CCN(CC(=O)N)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H20FN5O2/c18-13-3-1-2-12(10-13)17(25)21-16-4-7-20-23(16)14-5-8-22(9-6-14)11-15(19)24/h1-4,7,10,14H,5-6,8-9,11H2,(H2,19,24)(H,21,25)
• InChIKey: JYZCHAJWFOMFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(carbamoylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide
• IUPAC传统名: N-{2-[1-(carbamoylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-fluorobenzamide
• 别名: N-{1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.070257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2436619
• LogD (pH = 7.4): 0.2242653
• Log P: 0.42283043
• 摩尔折射率: 103.3225 cm^3
• 极化性: 34.288223 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5