1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-4-phenylbutan-1-one

• ChemBase编号: 343603
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCCc2ccccc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-18(22-14-16-25-17-15-22)20-10-12-23(13-11-20)21(24)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3
• InChIKey: LFTKDLXSELEXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-4-phenylbutan-1-one
• IUPAC传统名: 1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}-4-phenylbutan-1-one
• 别名: 4-{1-[1-(4-phenylbutanoyl)-4-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23349474
• LogD (pH = 7.4): 2.0069046
• Log P: 2.8260224
• 摩尔折射率: 101.9456 cm^3
• 极化性: 39.92719 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6