N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethenylbenzoyl)piperidin-3-amine

• ChemBase编号: 490122
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2ccc(C=C)cc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N2O3/c1-2-16-5-7-17(8-6-16)22(25)24-11-3-4-19(15-24)23-18-9-10-20-21(14-18)27-13-12-26-20/h2,5-10,14,19,23H,1,3-4,11-13,15H2
• InChIKey: LAFHAXSCASVANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethenylbenzoyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethenylbenzoyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-vinylbenzoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0879102
• LogD (pH = 7.4): 3.2584612
• Log P: 3.2611363
• 摩尔折射率: 107.0675 cm^3
• 极化性: 40.19313 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.14
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4