N-(3-chloro-4-ethoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 702189
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(C(=O)Nc2cc(c(cc2)OCC)Cl)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H26ClN3O2/c1-3-24-17-8-7-14(10-16(17)19)20-18(23)21-11-15(12-21)22-9-5-4-6-13(22)2/h7-8,10,13,15H,3-6,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: JZEUWHQZWXIQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-ethoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-ethoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(3-chloro-4-ethoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.666578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81605715
• LogD (pH = 7.4): 2.5822308
• Log P: 3.3017719
• 摩尔折射率: 97.6888 cm^3
• 极化性: 37.40056 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4