methyl 4-({[6-oxo-1-(pyridin-2-ylmethyl)piperidin-3-yl]formamido}methyl)benzoate

• ChemBase编号: 327205
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)Cc1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: WQQCYURXCFRCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[6-oxo-1-(pyridin-2-ylmethyl)piperidin-3-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 4-({[6-oxo-1-(pyridin-2-ylmethyl)piperidin-3-yl]formamido}methyl)benzoate
• 别名: methyl 4-[({[6-oxo-1-(2-pyridinylmethyl)-3-piperidinyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.966918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1825572
• LogD (pH = 7.4): 1.200016
• Log P: 1.2002435
• 摩尔折射率: 103.1318 cm^3
• 极化性: 39.877403 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -3.42
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6