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

• ChemBase编号: 597764
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(c2ncccc2)CCCC1)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H23N3O4/c1-25-19(24)17-9-8-14(26-17)12-21-18(23)13-22-11-5-3-7-16(22)15-6-2-4-10-20-15/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3,(H,21,23)
• InChIKey: DDSZMHLEGDVYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.894999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8509374
• LogD (pH = 7.4): 1.4279947
• Log P: 1.4436791
• 摩尔折射率: 95.5187 cm^3
• 极化性: 37.079597 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: 1.06
• LOG S: -1.41
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7