methyl 2-[4-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)piperidin-1-yl]acetate

• ChemBase编号: 670399
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(c1cc2c(OC(C2)C)cc1)NC1CCN(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCC(CC1)NC(=O)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C18H24N2O4/c1-12-9-14-10-13(3-4-16(14)24-12)18(22)19-15-5-7-20(8-6-15)11-17(21)23-2/h3-4,10,12,15H,5-9,11H2,1-2H3,(H,19,22)
• InChIKey: JOIARPUUGVCCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)piperidin-1-yl]acetate
• IUPAC传统名: methyl 2-[4-(2-methyl-2,3-dihydro-1-benzofuran-5-amido)piperidin-1-yl]acetate
• 别名: methyl (4-{[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]amino}piperidin-1-yl)acetate

理论计算性质

JChem

• Acid pKa: 15.185273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14102541
• LogD (pH = 7.4): 0.9644481
• Log P: 0.99703795
• 摩尔折射率: 90.5295 cm^3
• 极化性: 34.87162 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.11
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5