1-(furan-2-ylmethyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 445126
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(ncc1)C)C(NC(=O)C1CCN(Cc2occc2)CC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H26N4O3/c1-21-17(5-8-19-21)16(13-24-2)20-18(23)14-6-9-22(10-7-14)12-15-4-3-11-25-15/h3-5,8,11,14,16H,6-7,9-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: COESMLSQIAXNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.501379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1816206
• LogD (pH = 7.4): -0.41066876
• Log P: 0.54985917
• 摩尔折射率: 106.1996 cm^3
• 极化性: 36.487984 Å^3
• 极化表面积: 72.53 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: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7