2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N,N-bis(prop-2-en-1-yl)benzamide

• ChemBase编号: 724025
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N(CC=C)CC=C)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C21H28N2O4/c1-4-12-23(13-5-2)21(25)18-8-6-7-9-19(18)27-17-10-14-22(15-11-17)20(24)16-26-3/h4-9,17H,1-2,10-16H2,3H3
• InChIKey: RQZWQXAKONOWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N,N-bis(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N,N-bis(prop-2-en-1-yl)benzamide
• 别名: N,N-diallyl-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6556455
• LogD (pH = 7.4): 1.6556455
• Log P: 1.6556455
• 摩尔折射率: 105.8941 cm^3
• 极化性: 40.31376 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.12
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8