methyl 4-[({1-[2-(dimethylamino)ethyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate

• ChemBase编号: 374688
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)CCN(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C19H27N3O4/c1-21(2)10-11-22-13-16(8-9-17(22)23)18(24)20-12-14-4-6-15(7-5-14)19(25)26-3/h4-7,16H,8-13H2,1-3H3,(H,20,24)
• InChIKey: YEORAYAOMXIXAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2240603
• LogD (pH = 7.4): -0.4687463
• Log P: 0.6306155
• 摩尔折射率: 99.2174 cm^3
• 极化性: 38.236225 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.56
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6