5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 357768
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(o1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-25(2,29)15-11-22-9-10-23(30-22)24(28)27(18-14-20-7-5-4-6-8-20)19-21-12-16-26(3)17-13-21/h4-10,21,29H,12-14,16-19H2,1-3H3
• InChIKey: XZCPBTHRVNSIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.021151803
• LogD (pH = 7.4): 1.5933956
• Log P: 3.155673
• 摩尔折射率: 118.3397 cm^3
• 极化性: 45.721268 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.22
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 8