3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 860046
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CC1=CCCCC1
• InChI: InChI=1S/C20H32N2O3/c23-19(21-11-13-25-14-12-21)9-8-18-7-4-10-22(16-18)20(24)15-17-5-2-1-3-6-17/h5,18H,1-4,6-16H2
• InChIKey: WUUGTWCHZPYOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5197303
• LogD (pH = 7.4): 1.5197316
• Log P: 1.5197316
• 摩尔折射率: 99.0577 cm^3
• 极化性: 38.252125 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5