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

• ChemBase编号: 592602
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C20H30N4O2/c1-4-9-24-16(3)19(15(2)22-24)12-21-20(25)17-7-5-10-23(13-17)14-18-8-6-11-26-18/h6,8,11,17H,4-5,7,9-10,12-14H2,1-3H3,(H,21,25)
• InChIKey: LGCULGKDAHMQGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.49
• 极化表面积: 63.3 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.215093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94014364
• LogD (pH = 7.4): 0.80187935
• Log P: 1.9832358
• 摩尔折射率: 114.4682 cm^3
• 极化性: 39.298023 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7