1-(4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 479407
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H28N2O2/c1-16(22)18-7-5-17(6-8-18)14-21-9-3-2-4-19(21)15-20-10-12-23-13-11-20/h5-8,19H,2-4,9-15H2,1H3
• InChIKey: MQHZRVHCURGQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086914
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5740886
• LogD (pH = 7.4): 1.2012851
• Log P: 2.1825674
• 摩尔折射率: 93.9093 cm^3
• 极化性: 36.61056 Å^3
• 极化表面积: 32.78 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: 2.7
• LOG S: -2.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5