2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 383839
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)NCC(=C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(=C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N2O4/c1-14(2)13-22-20(24)18-12-17(26-3)6-7-19(18)27-16-8-10-23(11-9-16)21(25)15-4-5-15/h6-7,12,15-16H,1,4-5,8-11,13H2,2-3H3,(H,22,24)
• InChIKey: CSWUVANGQMEIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.7287445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7403271
• LogD (pH = 7.4): 1.7403272
• Log P: 1.7403275
• 摩尔折射率: 103.5257 cm^3
• 极化性: 39.81746 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.44
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6