N-[(2-fluorophenyl)methyl]-3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 762767
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C23H31FN4O2/c1-16(2)20-13-21(27(3)26-20)23(30)28-12-6-7-17(15-28)10-11-22(29)25-14-18-8-4-5-9-19(18)24/h4-5,8-9,13,16-17H,6-7,10-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: KWZMFBCRYPGUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.561798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0620606
• LogD (pH = 7.4): 3.0621338
• Log P: 3.0621347
• 摩尔折射率: 126.5325 cm^3
• 极化性: 43.506332 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.41
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6