methyl 2-hydroxy-5-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)benzoate

• ChemBase编号: 707715
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CCN(CC(=O)N2CCCCC2)CC1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-27-20(26)17-13-16(5-6-18(17)24)14-21-9-11-22(12-10-21)15-19(25)23-7-3-2-4-8-23/h5-6,13,24H,2-4,7-12,14-15H2,1H3
• InChIKey: WTBDIPCVYNOSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 2-hydroxy-5-({4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}methyl)benzoate
• 别名: methyl 2-hydroxy-5-({4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 9.67798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58616376
• LogD (pH = 7.4): 1.9370722
• Log P: 2.0804327
• 摩尔折射率: 104.4992 cm^3
• 极化性: 40.265034 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.01
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6