N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 445051
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C(=O)(N(Cc1occc1)CCO)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)C1CCOCC1)Cc1ccco1
• InChI: InChI=1S/C18H28N2O4/c21-10-9-20(14-17-2-1-11-24-17)18(22)15-3-7-19(8-4-15)16-5-12-23-13-6-16/h1-2,11,15-16,21H,3-10,12-14H2
• InChIKey: JQLNQVCWTFYLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4447863
• LogD (pH = 7.4): -2.224208
• Log P: -0.040506527
• 摩尔折射率: 91.7569 cm^3
• 极化性: 35.587337 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.75
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6