methyl 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase编号: 722845
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2N(C(=O)OC)CCCC2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C19H26N2O4/c1-3-14-8-4-5-10-17(14)25-15-12-20(13-15)18(22)16-9-6-7-11-21(16)19(23)24-2/h4-5,8,10,15-16H,3,6-7,9,11-13H2,1-2H3
• InChIKey: BVMHLAKEBQQMET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC传统名: methyl 2-[3-(2-ethylphenoxy)azetidine-1-carbonyl]piperidine-1-carboxylate
• 别名: methyl 2-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.933989
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.707352
• LogD (pH = 7.4): 2.707352
• Log P: 2.707352
• 摩尔折射率: 93.366 cm^3
• 极化性: 36.542973 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5