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

• ChemBase编号: 439775
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)CC(N1CCOCC1)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-22(2,24-13-15-26-16-14-24)18-23-12-6-9-20(17-23)21(25)11-10-19-7-4-3-5-8-19/h3-5,7-8,20H,6,9-18H2,1-2H3
• InChIKey: MIMNCBNSUJEQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[2-methyl-2-(4-morpholinyl)propyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 18.613201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1804422
• LogD (pH = 7.4): 1.5962224
• Log P: 3.5250173
• 摩尔折射率: 107.2406 cm^3
• 极化性: 42.169167 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7