N-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}methyl)butanamide

• ChemBase编号: 614217
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(oc(c(c1)C)C)CN1CC(CNC(=O)CCC)CCC1
• Canonical SMILES: CCCC(=O)NCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C17H28N2O2/c1-4-6-17(20)18-10-15-7-5-8-19(11-15)12-16-9-13(2)14(3)21-16/h9,15H,4-8,10-12H2,1-3H3,(H,18,20)
• InChIKey: MNAGZCAHGVOKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}methyl)butanamide
• IUPAC传统名: N-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}methyl)butanamide
• 别名: N-({1-[(4,5-dimethyl-2-furyl)methyl]piperidin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.760517
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5436179
• LogD (pH = 7.4): 1.2000353
• Log P: 2.3651583
• 摩尔折射率: 85.9552 cm^3
• 极化性: 32.979546 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.34
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6