4-{3-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzoyl}morpholine

• ChemBase编号: 469191
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(Cc3cc(SC)ccc3)CC2)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H30N2O3S/c1-30-23-7-2-4-19(16-23)18-25-10-8-21(9-11-25)29-22-6-3-5-20(17-22)24(27)26-12-14-28-15-13-26/h2-7,16-17,21H,8-15,18H2,1H3
• InChIKey: NLJKEXLNZJJETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzoyl}morpholine
• IUPAC传统名: 4-{3-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzoyl}morpholine
• 别名: 4-[3-({1-[3-(methylthio)benzyl]-4-piperidinyl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7699154
• LogD (pH = 7.4): 2.5379214
• Log P: 3.2745628
• 摩尔折射率: 123.2901 cm^3
• 极化性: 47.48748 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5