ethyl 4-{[2-(2,4,6-trimethylphenoxy)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 545446
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCOc1c(cc(cc1C)C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCOc1c(C)cc(cc1C)C
• InChI: InChI=1S/C19H30N2O3/c1-5-23-19(22)21-9-6-17(7-10-21)20-8-11-24-18-15(3)12-14(2)13-16(18)4/h12-13,17,20H,5-11H2,1-4H3
• InChIKey: LDAOWMQELOMVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(2,4,6-trimethylphenoxy)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(2,4,6-trimethylphenoxy)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(mesityloxy)ethyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029587032
• LogD (pH = 7.4): 1.009217
• Log P: 3.2212348
• 摩尔折射率: 96.4637 cm^3
• 极化性: 37.412754 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7