2-(cyclohex-1-en-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 620798
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: N1(C(=O)CC2=CCCCC2)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CC1=CCCCC1)C
• InChI: InChI=1S/C23H31NO3/c1-17(2)27-21-12-6-10-19(15-21)23(26)20-11-7-13-24(16-20)22(25)14-18-8-4-3-5-9-18/h6,8,10,12,15,17,20H,3-5,7,9,11,13-14,16H2,1-2H3
• InChIKey: YUGMHJATZKEZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]ethanone
• 别名: [1-(1-cyclohexen-1-ylacetyl)-3-piperidinyl](3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.246815
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9125564
• LogD (pH = 7.4): 3.912557
• Log P: 3.912557
• 摩尔折射率: 108.5622 cm^3
• 极化性: 41.872307 Å^3
• 极化表面积: 46.61 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: 4.74
• LOG S: -4.96
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5