N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-amine

• ChemBase编号: 387706
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O3S/c25-22(21-18-6-2-1-4-15(18)14-28-21)24-9-3-5-17(13-24)23-16-7-8-19-20(12-16)27-11-10-26-19/h7-8,12,14,17,23H,1-6,9-11,13H2
• InChIKey: ZEMDMJSVFFEKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.886895
• Log P: 3.88957
• 摩尔折射率: 111.7533 cm^3
• 极化性: 41.8389 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7163494

Provided by Chembridge

• Log P: 4.41
• LOG S: -5.3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1