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

• ChemBase编号: 602550
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c1(oc(C(=O)NCC2(O)CCCCC2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H30N2O3/c1-15(21-12-6-3-7-13-21)16-8-9-17(24-16)18(22)20-14-19(23)10-4-2-5-11-19/h8-9,15,23H,2-7,10-14H2,1H3,(H,20,22)
• InChIKey: KLJTWPNOEKHMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23138887
• LogD (pH = 7.4): 1.5362331
• Log P: 2.2690852
• 摩尔折射率: 94.6011 cm^3
• 极化性: 36.50526 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5