methyl 2-chloro-5-{[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]amino}benzoate

• ChemBase编号: 502727
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)c(cc2)Cl)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H24ClN3O3/c1-12-5-3-4-8-22(12)14-10-21(11-14)18(24)20-13-6-7-16(19)15(9-13)17(23)25-2/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: PDNOITCHFCYRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-5-{[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 2-chloro-5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonylamino]benzoate
• 别名: methyl 2-chloro-5-({[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.029323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6429664
• LogD (pH = 7.4): 2.4066525
• Log P: 3.1061122
• 摩尔折射率: 98.5023 cm^3
• 极化性: 37.488304 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4