N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 440808
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(CC(Nc2cc3c(OCCO3)cc2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N2O2S/c1-26-19-7-4-16(5-8-19)14-23-10-2-3-18(15-23)22-17-6-9-20-21(13-17)25-12-11-24-20/h4-9,13,18,22H,2-3,10-12,14-15H2,1H3
• InChIKey: VXKZWRYLXFERSY-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-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(methylthio)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0389338
• LogD (pH = 7.4): 2.8079853
• Log P: 3.7960558
• 摩尔折射率: 109.811 cm^3
• 极化性: 42.104877 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.44
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4