N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 441617
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H30N4O2/c1-4-19-15(2)22-24(16(19)3)11-9-21-20(25)17-7-5-10-23(13-17)14-18-8-6-12-26-18/h6,8,12,17H,4-5,7,9-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: VKVNVTTXPKUXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.368107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8084216
• LogD (pH = 7.4): 0.9279364
• Log P: 2.1391432
• 摩尔折射率: 114.3142 cm^3
• 极化性: 39.303547 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.23
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7