N-(4-carbamoyl-2-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 846215
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)Nc2c(cc(C(=O)N)cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(cc1C)C(=O)N
• InChI: InChI=1S/C18H26N4O2/c1-12-9-14(17(19)23)6-7-16(12)20-18(24)21-10-15(11-21)22-8-4-3-5-13(22)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H2,19,23)(H,20,24)
• InChIKey: CNMFBUGMUKTZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-carbamoyl-2-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(4-carbamoyl-2-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-[4-(aminocarbonyl)-2-methylphenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.934684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.612102
• LogD (pH = 7.4): 1.1529046
• Log P: 1.8626523
• 摩尔折射率: 95.7918 cm^3
• 极化性: 35.746613 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 1.64
• LOG S: -3.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3