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

• ChemBase编号: 593668
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(Cc1cocc1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CC1CCCNC1)Cc1cocc1
• InChI: InChI=1S/C19H24N2O2/c1-21(13-17-8-10-23-14-17)19(22)18-6-4-15(5-7-18)11-16-3-2-9-20-12-16/h4-8,10,14,16,20H,2-3,9,11-13H2,1H3
• InChIKey: WGNSZHYHEVFZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4633694
• LogD (pH = 7.4): 0.10215425
• Log P: 2.763544
• 摩尔折射率: 92.0008 cm^3
• 极化性: 35.06567 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.24
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5