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

• ChemBase编号: 342111
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1)C
• InChI: InChI=1S/C23H28N4O2/c1-3-27-16-20(17(2)25-27)15-26-12-4-6-19(14-26)23(28)24-21-10-8-18(9-11-21)22-7-5-13-29-22/h5,7-11,13,16,19H,3-4,6,12,14-15H2,1-2H3,(H,24,28)
• InChIKey: ANYWJCWDNYRNHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(furan-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-furyl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37507313
• LogD (pH = 7.4): 2.135354
• Log P: 3.2014728
• 摩尔折射率: 126.8765 cm^3
• 极化性: 44.799496 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.25
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5