4-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]morpholine

• ChemBase编号: 654923
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(CCC1)C)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCCC(C1)(C)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H24N2O3S/c1-16(15-6-3-2-4-7-15)8-5-9-18(14-16)22(19,20)17-10-12-21-13-11-17/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: GAHMBHAKUWSOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]morpholine
• IUPAC传统名: 4-(3-methyl-3-phenylpiperidin-1-ylsulfonyl)morpholine
• 别名: 4-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4120437
• LogD (pH = 7.4): 1.4120437
• Log P: 1.4120437
• 摩尔折射率: 86.6096 cm^3
• 极化性: 34.820213 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1