methyl 3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]benzoate

• ChemBase编号: 766154
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C18H26N2O3/c1-5-16-12-19(9-10-20(16)13(2)3)17(21)14-7-6-8-15(11-14)18(22)23-4/h6-8,11,13,16H,5,9-10,12H2,1-4H3
• InChIKey: RKALHTIAMYDEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)benzoate
• 别名: methyl 3-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4835162
• LogD (pH = 7.4): 2.2299812
• Log P: 2.8343153
• 摩尔折射率: 91.1154 cm^3
• 极化性: 34.95074 Å^3
• 极化表面积: 49.85 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: 2.5
• LOG S: -3.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5