3-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 598180
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cc(n[nH]1)C(=O)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(=O)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-13(25)17-10-18(22-21-17)19(26)23(2)15-7-5-9-24(12-15)11-14-6-3-4-8-16(14)20/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: QSOJCKHUJXJWID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.869211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7149801
• LogD (pH = 7.4): 1.5959841
• Log P: 1.5973678
• 摩尔折射率: 98.5848 cm^3
• 极化性: 36.69483 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.12
• LOG S: -2.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5