4-[(1-acetylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 518975
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N(CC(=C)C)CC)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C(=O)C)CC(=C)C
• InChI: InChI=1S/C21H30N2O4/c1-6-22(14-15(2)3)21(25)17-7-8-19(20(13-17)26-5)27-18-9-11-23(12-10-18)16(4)24/h7-8,13,18H,2,6,9-12,14H2,1,3-5H3
• InChIKey: ZIKYNENJJDZTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-N-ethyl-3-methoxy-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-N-ethyl-3-methoxy-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.541015
• LogD (pH = 7.4): 1.5410153
• Log P: 1.5410153
• 摩尔折射率: 105.7718 cm^3
• 极化性: 40.540257 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5