3-(3-fluorophenyl)-N-[(3-hydroxypiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 790367
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC1(O)CNCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C16H19FN4O2/c17-12-4-1-3-11(7-12)14-13(8-20-21-14)15(22)19-10-16(23)5-2-6-18-9-16/h1,3-4,7-8,18,23H,2,5-6,9-10H2,(H,19,22)(H,20,21)
• InChIKey: UHEODIACMLJHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(3-hydroxypiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(3-hydroxypiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-[(3-hydroxy-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.717422
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.3256905
• LogD (pH = 7.4): -1.3208693
• Log P: 0.3142824
• 摩尔折射率: 84.8186 cm^3
• 极化性: 33.06034 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.4
• LOG S: -1.86
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4