N-cyclopropyl-3-[1-(furan-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 350422
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: N1(Cc2cocc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C16H24N2O2/c19-16(17-15-4-5-15)6-3-13-2-1-8-18(10-13)11-14-7-9-20-12-14/h7,9,12-13,15H,1-6,8,10-11H2,(H,17,19)
• InChIKey: HSJIEFVNPYZTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(furan-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(furan-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-cyclopropyl-3-[1-(3-furylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.36814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1410882
• LogD (pH = 7.4): 0.61274016
• Log P: 1.7214206
• 摩尔折射率: 78.5252 cm^3
• 极化性: 30.56463 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: 1.45
• LOG S: -2.01
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6