methyl 2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 793931
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C15H24N4O3/c1-12-16-7-10-18(12)9-6-13-5-3-4-8-19(13)15(21)17-11-14(20)22-2/h7,10,13H,3-6,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: XLXQFQJIBLEOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: methyl 2-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonylamino}acetate
• 别名: methyl N-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.805597
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0817137
• LogD (pH = 7.4): -0.313788
• Log P: -0.068843715
• 摩尔折射率: 81.7452 cm^3
• 极化性: 31.5979 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.14
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6