methyl 2-chloro-5-{[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 710685
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1cc(C(=O)OC)c(cc1)Cl
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H21ClN4O3/c1-26-17(24)15-9-14(4-5-16(15)19)21-18(25)23-7-2-3-13(11-23)10-22-8-6-20-12-22/h4-6,8-9,12-13H,2-3,7,10-11H2,1H3,(H,21,25)
• InChIKey: GZWNGPNWMXHWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-{[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 2-chloro-5-({[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.045396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8169411
• LogD (pH = 7.4): 2.2811515
• Log P: 2.3495305
• 摩尔折射率: 100.3129 cm^3
• 极化性: 37.600418 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5