methyl 5-({2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase编号: 676006
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(c2cnccc2)CCCC1)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H23N3O4/c1-25-19(24)17-8-7-15(26-17)12-21-18(23)13-22-10-3-2-6-16(22)14-5-4-9-20-11-14/h4-5,7-9,11,16H,2-3,6,10,12-13H2,1H3,(H,21,23)
• InChIKey: RFBVQDDRDVSBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC传统名: methyl 5-({2-[2-(pyridin-3-yl)piperidin-1-yl]acetamido}methyl)furan-2-carboxylate
• 别名: methyl 5-({[(2-pyridin-3-ylpiperidin-1-yl)acetyl]amino}methyl)-2-furoate

理论计算性质

JChem

• Acid pKa: 12.888924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031386893
• LogD (pH = 7.4): 1.1279813
• Log P: 1.2100179
• 摩尔折射率: 95.9658 cm^3
• 极化性: 37.078705 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.99
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7