1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 582309
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3oc(cc3)CC)CCC2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-20-9-10-21(28-20)16-25-12-4-6-17(15-25)22(27)24-18-7-3-8-19(14-18)26-13-5-11-23-26/h3,5,7-11,13-14,17H,2,4,6,12,15-16H2,1H3,(H,24,27)
• InChIKey: ZJKXILASFNYTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.757222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52679014
• LogD (pH = 7.4): 2.2678359
• Log P: 3.4461114
• 摩尔折射率: 111.5322 cm^3
• 极化性: 42.353558 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.27
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5