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

• ChemBase编号: 468874
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N4O2/c1-13-17(14(2)21-20-13)7-8-19-18(23)15-5-3-9-22(11-15)12-16-6-4-10-24-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: JMFAFEMVSRCKTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.2688906
• 摩尔折射率: 94.7346 cm^3
• 极化性: 35.701466 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.932982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6795341
• LogD (pH = 7.4): 0.05767259

Provided by Chembridge

• Log P: 1.43
• LOG S: -2.83
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2