N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 679754
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1n(c2c(c1CNC(=O)C1CN(Cc3occc3)CCC1)cc(cc2)C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C21H26N4O2/c1-15-7-8-20-18(11-15)19(23-24(20)2)12-22-21(26)16-5-3-9-25(13-16)14-17-6-4-10-27-17/h4,6-8,10-11,16H,3,5,9,12-14H2,1-2H3,(H,22,26)
• InChIKey: CQWSOOFRCRQKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.981024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5128524
• LogD (pH = 7.4): 1.233023
• Log P: 2.3867452
• 摩尔折射率: 116.3011 cm^3
• 极化性: 41.357517 Å^3
• 极化表面积: 63.3 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: 2.2
• LOG S: -3.75
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5