2-(3,3-diphenylpiperidin-1-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 651979
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C1(CN(CC(=O)N2CCOCC2)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-22(25-14-16-27-17-15-25)18-24-13-7-12-23(19-24,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2
• InChIKey: GCGWHWMATCAKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidin-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,3-diphenylpiperidin-1-yl)-1-(morpholin-4-yl)ethanone
• 别名: 4-[(3,3-diphenylpiperidin-1-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39844906
• LogD (pH = 7.4): 2.1700416
• Log P: 2.9510095
• 摩尔折射率: 118.4589 cm^3
• 极化性: 42.08147 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4