N-methyl-4-(piperidin-1-ylmethyl)-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 411643
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C(=O)(c1ccc(CN2CCCCC2)cc1)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)CN1CCCCC1)C
• InChI: InChI=1S/C17H24N2O/c1-3-11-18(2)17(20)16-9-7-15(8-10-16)14-19-12-5-4-6-13-19/h3,7-10H,1,4-6,11-14H2,2H3
• InChIKey: LIQUTJMYXPMMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-1-ylmethyl)-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: N-methyl-4-(piperidin-1-ylmethyl)-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-N-methyl-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.37783146
• LogD (pH = 7.4): 1.2405981
• Log P: 2.794251
• 摩尔折射率: 84.7772 cm^3
• 极化性: 32.144436 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5