N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methylfuran-3-carboxamide

• ChemBase编号: 361204
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(C(=O)NC2CN(CC3CCCCC3)CCC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C18H28N2O2/c1-14-17(9-11-22-14)18(21)19-16-8-5-10-20(13-16)12-15-6-3-2-4-7-15/h9,11,15-16H,2-8,10,12-13H2,1H3,(H,19,21)
• InChIKey: ZLMTZPCTBIYNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methylfuran-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.581464
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.20592417
• LogD (pH = 7.4): 1.3957895
• Log P: 2.9858613
• 摩尔折射率: 88.6715 cm^3
• 极化性: 33.961643 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.68
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4