1-(cyclopent-1-ene-1-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 498728
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C(=O)(N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-22(17-12-14-26(15-13-17)23(28)18-6-4-5-7-18)25-19-10-11-21(24-16-19)29-20-8-2-1-3-9-20/h1-3,6,8-11,16-17H,4-5,7,12-15H2,(H,25,27)
• InChIKey: XTWOBTBMFLFTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3208528
• LogD (pH = 7.4): 3.3208683
• Log P: 3.32087
• 摩尔折射率: 112.793 cm^3
• 极化性: 42.566402 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: 3.54
• LOG S: -6.92
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5