N-(furan-3-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 857687
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(CC(C(=O)NCc2cocc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1cocc1
• InChI: InChI=1S/C16H24N2O3/c19-16(17-10-13-3-7-21-12-13)14-2-1-6-18(11-14)15-4-8-20-9-5-15/h3,7,12,14-15H,1-2,4-6,8-11H2,(H,17,19)
• InChIKey: FYWFMAVFCLTDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-(3-furylmethyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.189304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7920437
• LogD (pH = 7.4): -1.8326993
• Log P: 0.6618258
• 摩尔折射率: 80.5364 cm^3
• 极化性: 31.270458 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.38
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4