N,N-diethyl-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 465089
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)F)CC
• InChI: InChI=1S/C21H27FN4O3/c1-3-25(4-2)20(27)15-7-6-10-26(13-15)21(28)19-12-17(23-24-19)14-29-18-9-5-8-16(22)11-18/h5,8-9,11-12,15H,3-4,6-7,10,13-14H2,1-2H3,(H,23,24)
• InChIKey: XAPNVVOMJMLFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.083341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1738083
• LogD (pH = 7.4): 2.1729436
• Log P: 2.173821
• 摩尔折射率: 108.7556 cm^3
• 极化性: 40.70422 Å^3
• 极化表面积: 78.53 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: 2.82
• LOG S: -4.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5