1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 418708
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCc4ccccc4)CCC3)CC2)nocc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1nocc1)NCCc1ccccc1
• InChI: InChI=1S/C23H30N4O3/c28-22(24-12-8-18-5-2-1-3-6-18)19-7-4-13-27(17-19)20-9-14-26(15-10-20)23(29)21-11-16-30-25-21/h1-3,5-6,11,16,19-20H,4,7-10,12-15,17H2,(H,24,28)
• InChIKey: WSHGRQDSTGRVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(isoxazol-3-ylcarbonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.696153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6466087
• LogD (pH = 7.4): -0.27824023
• Log P: 1.7073259
• 摩尔折射率: 115.7653 cm^3
• 极化性: 43.97674 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.79
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6