methyl 3-(cyclobutylmethoxy)-5-[(2R)-2-methylpiperazine-1-carbonyl]benzoate

• ChemBase编号: 745529
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1[C@@H](CNCC1)C)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C19H26N2O4/c1-13-11-20-6-7-21(13)18(22)15-8-16(19(23)24-2)10-17(9-15)25-12-14-4-3-5-14/h8-10,13-14,20H,3-7,11-12H2,1-2H3/t13-/m1/s1
• InChIKey: JHCDNWXOCCNFJM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(2R)-2-methyl-1-piperazinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16064946
• LogD (pH = 7.4): 1.5686578
• Log P: 2.2228365
• 摩尔折射率: 95.1355 cm^3
• 极化性: 36.75634 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6