2-methyl-1-[3-(morpholin-4-yl)piperidin-1-yl]-2-phenylpropan-1-one

• ChemBase编号: 556025
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CC(N2CCOCC2)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: O=C(C(c1ccccc1)(C)C)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-19(2,16-7-4-3-5-8-16)18(22)21-10-6-9-17(15-21)20-11-13-23-14-12-20/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: CNWUGMOBSQARBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[3-(morpholin-4-yl)piperidin-1-yl]-2-phenylpropan-1-one
• IUPAC传统名: 2-methyl-1-[3-(morpholin-4-yl)piperidin-1-yl]-2-phenylpropan-1-one
• 别名: 4-[1-(2-methyl-2-phenylpropanoyl)-3-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4205818
• LogD (pH = 7.4): 2.5421221
• Log P: 2.6161127
• 摩尔折射率: 92.3615 cm^3
• 极化性: 36.237686 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.18
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3