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

• ChemBase编号: 469228
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(C(=O)CC3=CCCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1)CC1=CCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-22(18-19-6-2-1-3-7-19)25-16-10-21(11-17-25)24-14-8-20(9-15-24)23(28)26-12-4-5-13-26/h6,20-21H,1-5,7-18H2
• InChIKey: NKBFPUVFOWVCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8220444
• LogD (pH = 7.4): -0.32197267
• Log P: 1.4597118
• 摩尔折射率: 113.8762 cm^3
• 极化性: 43.87656 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.9
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4