4-[(3,3-diphenylpiperidin-1-yl)sulfonyl]morpholine

• ChemBase编号: 625255
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(c2ccccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1CCCC(C1)(c1ccccc1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H26N2O3S/c24-27(25,22-14-16-26-17-15-22)23-13-7-12-21(18-23,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11H,7,12-18H2
• InChIKey: ARENJJYZWWFDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,3-diphenylpiperidin-1-yl)sulfonyl]morpholine
• IUPAC传统名: 4-(3,3-diphenylpiperidin-1-ylsulfonyl)morpholine
• 别名: 4-[(3,3-diphenylpiperidin-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): 2.5458477
• LogD (pH = 7.4): 2.5458477
• Log P: 2.5458477
• 摩尔折射率: 117.199 cm^3
• 极化性: 42.56163 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2