N-(5-acetamido-2-methoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 686664
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)ccc2OC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC(C1)N1CCCCC1C)NC(=O)C
• InChI: InChI=1S/C19H28N4O3/c1-13-6-4-5-9-23(13)16-11-22(12-16)19(25)21-17-10-15(20-14(2)24)7-8-18(17)26-3/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: FCBBOBMDFBIEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methoxyphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methoxyphenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.713216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86882824
• LogD (pH = 7.4): 0.89291584
• Log P: 1.5786297
• 摩尔折射率: 102.9984 cm^3
• 极化性: 38.555843 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.63
• LOG S: -3.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4