N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 698044
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(oc(cc1)Cn1nccc1)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-17-4-2-12-25(15-17)19-7-5-18(6-8-19)14-23-22(27)21-10-9-20(28-21)16-26-13-3-11-24-26/h3,5-11,13,17H,2,4,12,14-16H2,1H3,(H,23,27)
• InChIKey: PVXDOLNLJGUPTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[4-(3-methylpiperidin-1-yl)benzyl]-5-(1H-pyrazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.218061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8982432
• LogD (pH = 7.4): 3.2218237
• Log P: 3.227999
• 摩尔折射率: 121.4723 cm^3
• 极化性: 41.08914 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6