5-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 713450
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C17H27N3O3/c1-19-10-7-14(8-11-19)20-9-3-4-13(12-20)18-17(21)15-5-6-16(22-2)23-15/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,18,21)
• InChIKey: BXVLFIJYRSRGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• 别名: 5-methoxy-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.106349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.959023
• LogD (pH = 7.4): -1.3545364
• Log P: 0.55044377
• 摩尔折射率: 88.8219 cm^3
• 极化性: 34.42195 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.09
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3