2-(cyclohex-1-en-1-yl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 454945
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)CC3=CCCCC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1)CC1=CCCCC1
• InChI: InChI=1S/C24H32N2O4/c27-23(17-19-5-2-1-3-6-19)25-11-9-21(10-12-25)30-22-8-4-7-20(18-22)24(28)26-13-15-29-16-14-26/h4-5,7-8,18,21H,1-3,6,9-17H2
• InChIKey: PCSLSDVOKDNKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-(3-{[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]oxy}benzoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0452907
• LogD (pH = 7.4): 2.0452912
• Log P: 2.0452912
• 摩尔折射率: 116.8171 cm^3
• 极化性: 44.623108 Å^3
• 极化表面积: 59.08 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: 2.02
• LOG S: -3.8
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5