1-(cyclohex-1-ene-1-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase编号: 418032
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)C2=CCCCC2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1=CCCCC1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C24H27N3O3/c28-23(19-10-7-15-27(17-19)24(29)18-8-2-1-3-9-18)26-21-12-4-5-13-22(21)30-20-11-6-14-25-16-20/h4-6,8,11-14,16,19H,1-3,7,9-10,15,17H2,(H,26,28)
• InChIKey: FOQXYQVKJJZNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-ene-1-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.280402
• LogD (pH = 7.4): 3.326257
• Log P: 3.3268886
• 摩尔折射率: 116.9265 cm^3
• 极化性: 44.404774 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.55
• LOG S: -5.47
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5