ethyl 2-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]acetate

• ChemBase编号: 360752
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O4/c1-3-28-20(26)15-22-21(27)24-13-11-17(12-14-24)9-10-19(25)23(2)16-18-7-5-4-6-8-18/h4-8,17H,3,9-16H2,1-2H3,(H,22,27)
• InChIKey: YBAMIYCSYDMXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]acetate
• IUPAC传统名: ethyl 2-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonylamino)acetate
• 别名: ethyl N-[(4-{3-[benzyl(methyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 14.665604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3590429
• LogD (pH = 7.4): 1.359043
• Log P: 1.3590431
• 摩尔折射率: 107.2212 cm^3
• 极化性: 41.557224 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7