methyl 4-({2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 838947
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-26-18(24)15-5-7-16(8-6-15)21-19(25)23-11-3-2-4-17(23)9-12-22-13-10-20-14-22/h5-8,10,13-14,17H,2-4,9,11-12H2,1H3,(H,21,25)
• InChIKey: UYRXTBVCUWIUFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonylamino}benzoate
• 别名: methyl 4-[({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.628635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6724323
• LogD (pH = 7.4): 2.1366022
• Log P: 2.2052596
• 摩尔折射率: 100.0345 cm^3
• 极化性: 37.50927 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: 1.49
• LOG S: -3.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6