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

• ChemBase编号: 622715
• 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)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-2-25-20-10-4-3-9-18(20)19(23-25)13-22-21(26)16-7-5-11-24(14-16)15-17-8-6-12-27-17/h3-4,6,8-10,12,16H,2,5,7,11,13-15H2,1H3,(H,22,26)
• InChIKey: XGZOYRPAYZDFNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.971588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6637341
• LogD (pH = 7.4): 1.0834723
• Log P: 2.2301316
• 摩尔折射率: 116.0085 cm^3
• 极化性: 41.43701 Å^3
• 极化表面积: 63.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.81
• 极化表面积: 63.3 Å^2