2-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 585514
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C19H24N2O2/c1-15-17(10-13-23-15)19(22)20-14-18(16-8-4-2-5-9-16)21-11-6-3-7-12-21/h2,4-5,8-10,13,18H,3,6-7,11-12,14H2,1H3,(H,20,22)
• InChIKey: XINUESZVENOOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-phenyl-2-(piperidin-1-yl)ethyl]furan-3-carboxamide
• 别名: 2-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 14.462006
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47419637
• LogD (pH = 7.4): 2.2465417
• Log P: 3.0406199
• 摩尔折射率: 92.1401 cm^3
• 极化性: 35.073875 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.9
• LOG S: -3.96
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5