methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]benzoate

• ChemBase编号: 481108
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc(OCC2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C20H28N2O5/c1-21-6-7-22(11-17(21)12-23)19(24)15-8-16(20(25)26-2)10-18(9-15)27-13-14-4-3-5-14/h8-10,14,17,23H,3-7,11-13H2,1-2H3
• InChIKey: RDLXMQNPKDFJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[3-(hydroxymethyl)-4-methyl-1-piperazinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 15.071702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44431502
• LogD (pH = 7.4): 1.4975561
• Log P: 1.5589745
• 摩尔折射率: 101.9739 cm^3
• 极化性: 39.237762 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.16
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7