3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 620111
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2CCN(Cc3cc(C(=O)C)ccc3)CC2)CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H30N2O3/c1-17(24)20-4-2-3-19(15-20)16-22-9-7-18(8-10-22)5-6-21(25)23-11-13-26-14-12-23/h2-4,15,18H,5-14,16H2,1H3
• InChIKey: SMDSVYLTFJABOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 1-[3-({4-[3-(4-morpholinyl)-3-oxopropyl]-1-piperidinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.94760126
• LogD (pH = 7.4): 0.82372063
• Log P: 1.60048
• 摩尔折射率: 103.2516 cm^3
• 极化性: 39.968163 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.39
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6