N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 439073
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(C(=O)NCC2CN(Cc3occc3)CCC2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H28N2O3/c1-22-14-18(7-4-8-18)17(21)19-11-15-5-2-9-20(12-15)13-16-6-3-10-23-16/h3,6,10,15H,2,4-5,7-9,11-14H2,1H3,(H,19,21)
• InChIKey: OVNPRYSHPBICAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.407114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1184078
• LogD (pH = 7.4): 0.6492486
• Log P: 1.6498057
• 摩尔折射率: 89.5635 cm^3
• 极化性: 34.946888 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.35
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7