N-(4-methoxy-2-methylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 739966
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)Nc2c(cc(cc2)OC)C)CC(N2CCCCC2)C1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H25N3O2/c1-13-10-15(22-2)6-7-16(13)18-17(21)20-11-14(12-20)19-8-4-3-5-9-19/h6-7,10,14H,3-5,8-9,11-12H2,1-2H3,(H,18,21)
• InChIKey: PAAWROBYXKYDNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-piperidin-1-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.234633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19420457
• LogD (pH = 7.4): 1.916763
• Log P: 2.4377656
• 摩尔折射率: 88.7578 cm^3
• 极化性: 33.58413 Å^3
• 极化表面积: 44.81 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: 2.03
• LOG S: -3.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3