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

• ChemBase编号: 550110
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(N1CCOCC1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1)CC1=CCCCC1
• InChI: InChI=1S/C23H37N3O3/c27-22(18-19-4-2-1-3-5-19)25-12-8-21(9-13-25)24-10-6-20(7-11-24)23(28)26-14-16-29-17-15-26/h4,20-21H,1-3,5-18H2
• InChIKey: REWKFMHFUQCTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
• 别名: 1'-(1-cyclohexen-1-ylacetyl)-4-(4-morpholinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4463422
• LogD (pH = 7.4): -0.9462706
• Log P: 0.8354139
• 摩尔折射率: 115.4097 cm^3
• 极化性: 44.573402 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.57
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4