N-methyl-N-(2-phenoxyethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 336773
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)N(CCOc1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-17(23-13-7-4-8-14-23)19-11-12-20(26-19)21(24)22(2)15-16-25-18-9-5-3-6-10-18/h3,5-6,9-12,17H,4,7-8,13-16H2,1-2H3
• InChIKey: JGLAEEMDTAKXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenoxyethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-(2-phenoxyethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-methyl-N-(2-phenoxyethyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6057341
• LogD (pH = 7.4): 2.3731368
• Log P: 3.1038735
• 摩尔折射率: 102.8539 cm^3
• 极化性: 39.51193 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.68
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7