N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 763130
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(Cc3oc(cc3)C)CCCC2)cc1
• Canonical SMILES: Cc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N4O2/c1-16-14-17(2)27(25-16)20-10-8-19(9-11-20)24-23(28)22-6-4-5-13-26(22)15-21-12-7-18(3)29-21/h7-12,14,22H,4-6,13,15H2,1-3H3,(H,24,28)
• InChIKey: JFBJBEAMTZZIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[(5-methylfuran-2-yl)methyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methyl-2-furyl)methyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.382752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.909519
• LogD (pH = 7.4): 3.3715122
• Log P: 3.565808
• 摩尔折射率: 116.4934 cm^3
• 极化性: 44.035164 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.63
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5