N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 822852
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N1CCC(CNC(=O)c2cc(OCC(=C)C)ccc2)CC1)C1CC1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O3/c1-15(2)14-26-19-5-3-4-18(12-19)20(24)22-13-16-8-10-23(11-9-16)21(25)17-6-7-17/h3-5,12,16-17H,1,6-11,13-14H2,2H3,(H,22,24)
• InChIKey: HSXUPYIYGXQGHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-4-yl]methyl}-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.596813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.358599
• LogD (pH = 7.4): 2.3585994
• Log P: 2.3585994
• 摩尔折射率: 101.8805 cm^3
• 极化性: 39.12771 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7