2-methoxy-N-(3-{[(piperidin-4-ylmethyl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 434899
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1)NCC1CCNCC1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)NC(=O)NCC1CCNCC1
• InChI: InChI=1S/C16H24N4O3/c1-23-11-15(21)19-13-3-2-4-14(9-13)20-16(22)18-10-12-5-7-17-8-6-12/h2-4,9,12,17H,5-8,10-11H2,1H3,(H,19,21)(H2,18,20,22)
• InChIKey: NSYWEXICVTZBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(3-{[(piperidin-4-ylmethyl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-methoxy-N-(3-{[(piperidin-4-ylmethyl)carbamoyl]amino}phenyl)acetamide
• 别名: 2-methoxy-N-[3-({[(piperidin-4-ylmethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.661756
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.9522297
• LogD (pH = 7.4): -2.2845523
• Log P: 0.26903448
• 摩尔折射率: 90.7852 cm^3
• 极化性: 33.78231 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.84
• LOG S: -2.25
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6