2-methoxy-N-methyl-5-({[(3R)-piperidin-3-yl]carbamoyl}amino)benzamide

• ChemBase编号: 391758
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)N[C@H]2CNCCC2)c1)OC
• Canonical SMILES: CNC(=O)c1cc(ccc1OC)NC(=O)N[C@@H]1CCCNC1
• InChI: InChI=1S/C15H22N4O3/c1-16-14(20)12-8-10(5-6-13(12)22-2)18-15(21)19-11-4-3-7-17-9-11/h5-6,8,11,17H,3-4,7,9H2,1-2H3,(H,16,20)(H2,18,19,21)/t11-/m1/s1
• InChIKey: DSVGDDVWBWLGBK-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-5-({[(3R)-piperidin-3-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-methoxy-N-methyl-5-({[(3R)-piperidin-3-yl]carbamoyl}amino)benzamide
• 别名: 2-methoxy-N-methyl-5-({[(3R)-piperidin-3-ylamino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.449598
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.0565696
• LogD (pH = 7.4): -1.9751774
• Log P: 0.11889293
• 摩尔折射率: 84.8683 cm^3
• 极化性: 31.7324 Å^3
• 极化表面积: 91.49 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: 4
• Log P: -0.11
• LOG S: -2.65
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4