methyl 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]benzoate

• ChemBase编号: 431532
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-22(2)15-23(12-13-24(22)18-8-10-19(27-3)11-9-18)20(25)16-6-5-7-17(14-16)21(26)28-4/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: JOMQWOQHYFAISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]benzoate
• 别名: methyl 3-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5386822
• LogD (pH = 7.4): 3.5522594
• Log P: 3.5524354
• 摩尔折射率: 109.0239 cm^3
• 极化性: 41.154266 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: 2.73
• LOG S: -4.32
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5