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

• ChemBase编号: 720815
• 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)N(Cc2oc(cc2)C)C)C1)CCc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)C
• InChI: InChI=1S/C20H25N3O3/c1-15-6-8-18(26-15)14-22(2)20(25)16-7-9-19(24)23(13-16)12-10-17-5-3-4-11-21-17/h3-6,8,11,16H,7,9-10,12-14H2,1-2H3
• InChIKey: ZJUJSRMGGMWEOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8732903
• LogD (pH = 7.4): 0.9166789
• Log P: 0.9172633
• 摩尔折射率: 98.2432 cm^3
• 极化性: 37.766674 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.61
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6