ethyl 4-[({[4-(N-methylacetamido)phenyl]carbamoyl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 382738
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)OCC)CCC(NCC(=O)Nc2ccc(N(C(=O)C)C)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC(=O)Nc1ccc(cc1)N(C(=O)C)C
• InChI: InChI=1S/C19H28N4O4/c1-4-27-19(26)23-11-9-15(10-12-23)20-13-18(25)21-16-5-7-17(8-6-16)22(3)14(2)24/h5-8,15,20H,4,9-13H2,1-3H3,(H,21,25)
• InChIKey: AARXJLMBKTYYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({[4-(N-methylacetamido)phenyl]carbamoyl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({[4-(N-methylacetamido)phenyl]carbamoyl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-{[2-({4-[acetyl(methyl)amino]phenyl}amino)-2-oxoethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.603108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.812701
• LogD (pH = 7.4): -1.170292
• Log P: 0.050982725
• 摩尔折射率: 103.1287 cm^3
• 极化性: 39.39172 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.39
• LOG S: -2.28
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7