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

• ChemBase编号: 325899
• 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)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O3S/c25-22(18-14-28-21-6-2-1-5-17(18)21)24-9-3-4-16(13-24)23-15-7-8-19-20(12-15)27-11-10-26-19/h7-8,12,14,16,23H,1-6,9-11,13H2
• InChIKey: WHCSYYAALQMAIB-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-1-benzothiophene-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7163436
• LogD (pH = 7.4): 3.8868947
• Log P: 3.88957
• 摩尔折射率: 111.9073 cm^3
• 极化性: 41.83705 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: 4.41
• LOG S: -6.0
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3