methyl 2-{4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy}acetate

• ChemBase编号: 350661
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C(=O)(N1CC(=O)N(CC1)CCCC)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)Nc1ccc(cc1)OCC(=O)OC
• InChI: InChI=1S/C18H25N3O5/c1-3-4-9-20-10-11-21(12-16(20)22)18(24)19-14-5-7-15(8-6-14)26-13-17(23)25-2/h5-8H,3-4,9-13H2,1-2H3,(H,19,24)
• InChIKey: AXEBFNXPPZTWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]phenoxy}acetate
• IUPAC传统名: methyl 2-[4-(4-butyl-3-oxopiperazine-1-carbonylamino)phenoxy]acetate
• 别名: methyl (4-{[(4-butyl-3-oxopiperazin-1-yl)carbonyl]amino}phenoxy)acetate

理论计算性质

JChem

• Acid pKa: 13.925961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0617357
• LogD (pH = 7.4): 1.0617356
• Log P: 1.0617357
• 摩尔折射率: 96.3128 cm^3
• 极化性: 36.74963 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.33
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8