1-(5-chloro-2-fluorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 667919
• 分子式: C20H20ClFN2O3
• 平均质量: 390.8358032
• 单一同位素质量: 390.11464841
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C20H20ClFN2O3/c21-13-3-5-17(22)16(10-13)20(25)24-7-1-2-15(12-24)23-14-4-6-18-19(11-14)27-9-8-26-18/h3-6,10-11,15,23H,1-2,7-9,12H2
• InChIKey: HAAGQPIYFZXBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-fluorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(5-chloro-2-fluorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-(5-chloro-2-fluorobenzoyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.097955
• LogD (pH = 7.4): 3.2685058
• Log P: 3.2711809
• 摩尔折射率: 102.4024 cm^3
• 极化性: 38.284386 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.41
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3