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

• ChemBase编号: 645171
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C(N1CCOCC1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O3/c1-21(2,23-11-13-26-14-12-23)20(25)22-10-6-9-18(16-22)19(24)15-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: XOBYTNBWTVUCKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(morpholin-4-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-2-(morpholin-4-yl)-1-[3-(2-phenylacetyl)piperidin-1-yl]propan-1-one
• 别名: 1-{1-[2-methyl-2-(4-morpholinyl)propanoyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.39592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1501093
• LogD (pH = 7.4): 2.4782765
• Log P: 2.4845755
• 摩尔折射率: 102.4709 cm^3
• 极化性: 39.991764 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5