N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 507153
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1n(c2c(c1CNC(=O)C1CCN(Cc3occc3)CC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-2-25-20-8-4-3-7-18(20)19(23-25)14-22-21(26)16-9-11-24(12-10-16)15-17-6-5-13-27-17/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,22,26)
• InChIKey: MUQBORDJZSIPMQ-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-4-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.025989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6571608
• LogD (pH = 7.4): 1.1137005
• Log P: 2.0742242
• 摩尔折射率: 116.1625 cm^3
• 极化性: 41.43701 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6