3-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 548199
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c(cco1)C)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1occc1C)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-16-11-15-24-19(16)20(23)22(18-9-12-21(2)13-10-18)14-8-17-6-4-3-5-7-17/h3-7,11,15,18H,8-10,12-14H2,1-2H3
• InChIKey: ZJDGFUHFGZDLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)furan-2-carboxamide
• 别名: 3-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.113887735
• LogD (pH = 7.4): 1.8812585
• Log P: 2.8848467
• 摩尔折射率: 97.1806 cm^3
• 极化性: 36.920044 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5