methyl 3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-5-methoxybenzoate

• ChemBase编号: 608654
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C19H28N2O4/c1-6-16-12-20(7-8-21(16)13(2)3)18(22)14-9-15(19(23)25-5)11-17(10-14)24-4/h9-11,13,16H,6-8,12H2,1-5H3
• InChIKey: XKLUATBYRNLJAJ-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]-5-methoxybenzoate
• IUPAC传统名: methyl 3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-5-methoxybenzoate
• 别名: methyl 3-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-5-methoxybenzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35453466
• LogD (pH = 7.4): 2.0953183
• Log P: 2.6766438
• 摩尔折射率: 97.5786 cm^3
• 极化性: 37.478718 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6