N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 444213
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-15-5-7-18(26-15)9-12-22-20(25)16-6-8-19(24)23(14-16)13-10-17-4-2-3-11-21-17/h2-5,7,11,16H,6,8-10,12-14H2,1H3,(H,22,25)
• InChIKey: PVBHCZDRHATDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.142263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70957404
• LogD (pH = 7.4): 0.7529625
• Log P: 0.753547
• 摩尔折射率: 98.2119 cm^3
• 极化性: 37.76821 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.77
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7