N-(2-methoxyethyl)-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 724544
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c(occ1)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C20H31N3O4/c1-15-18(7-12-27-15)20(25)22-10-5-17(6-11-22)23-9-3-4-16(14-23)19(24)21-8-13-26-2/h7,12,16-17H,3-6,8-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: DNNRORYJMLSOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(2-methyl-3-furoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.585017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.13738
• LogD (pH = 7.4): -1.8199432
• Log P: 0.23662727
• 摩尔折射率: 104.0343 cm^3
• 极化性: 39.58601 Å^3
• 极化表面积: 75.02 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: 0.72
• LOG S: -2.57
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6