4-methyl-3-({[(1-methyl-4-phenylpiperidin-4-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 440052
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1C)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(CNC(=O)Nc1cc(ccc1C)C(=O)N)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-8-9-17(20(23)27)14-19(16)25-21(28)24-15-22(10-12-26(2)13-11-22)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H2,23,27)(H2,24,25,28)
• InChIKey: GWWBUPHAZZFDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({[(1-methyl-4-phenylpiperidin-4-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: 4-methyl-3-({[(1-methyl-4-phenylpiperidin-4-yl)methyl]carbamoyl}amino)benzamide
• 别名: 4-methyl-3-[({[(1-methyl-4-phenylpiperidin-4-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.35383
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6704888
• LogD (pH = 7.4): 0.9756256
• Log P: 2.46436
• 摩尔折射率: 113.3762 cm^3
• 极化性: 42.3784 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.19
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5