N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 575248
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N(CC(=C)C)CC)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C22H32N2O4/c1-5-23(16-17(2)3)22(26)18-6-8-19(9-7-18)28-20-10-13-24(14-11-20)21(25)12-15-27-4/h6-9,20H,2,5,10-16H2,1,3-4H3
• InChIKey: FAGVVAHDGHHCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: N-ethyl-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: N-ethyl-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-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): 1.7615774
• LogD (pH = 7.4): 1.7615777
• Log P: 1.7615777
• 摩尔折射率: 110.4614 cm^3
• 极化性: 42.39359 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: 1.71
• LOG S: -2.85
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7