N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 383319
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1(C(=O)Nc2cc(C(=O)N(C)C)c(cc2)Cl)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-13-6-4-5-9-24(13)15-11-23(12-15)19(26)21-14-7-8-17(20)16(10-14)18(25)22(2)3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,21,26)
• InChIKey: LWMDOUVWHXUGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-{4-chloro-3-[(dimethylamino)carbonyl]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.082222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06585902
• LogD (pH = 7.4): 1.698216
• Log P: 2.4006276
• 摩尔折射率: 105.3488 cm^3
• 极化性: 39.565853 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.84
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3