methyl 4-[4-(2-methyloxane-2-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 777991
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)C1(OCCCC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H26N2O4/c1-19(9-3-4-14-25-19)18(23)21-12-10-20(11-13-21)16-7-5-15(6-8-16)17(22)24-2/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: DYULOQXFLNFITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-methyloxane-2-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-methyloxane-2-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4797146
• LogD (pH = 7.4): 2.4797468
• Log P: 2.4797473
• 摩尔折射率: 95.8872 cm^3
• 极化性: 36.607452 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4