N-(furan-3-ylmethyl)-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 728400
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N(Cc1cocc1)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cocc1
• InChI: InChI=1S/C18H22N2O2/c1-20(12-14-8-10-22-13-14)18(21)16-6-4-15(5-7-16)17-3-2-9-19-11-17/h4-8,10,13,17,19H,2-3,9,11-12H2,1H3
• InChIKey: OYXGPYSYINMCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-(3-furylmethyl)-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8993459
• LogD (pH = 7.4): -0.18712458
• Log P: 2.3189754
• 摩尔折射率: 87.3998 cm^3
• 极化性: 33.22178 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: 1.7
• LOG S: -2.83
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4