N-methyl-2-[4-({[1-(piperidin-1-ylmethyl)cyclohexyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 602108
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(NC1(CN2CCCCC2)CCCCC1)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NC1(CCCCC1)CN1CCCCC1
• InChI: InChI=1S/C22H34N4O2/c1-23-20(27)16-18-8-10-19(11-9-18)24-21(28)25-22(12-4-2-5-13-22)17-26-14-6-3-7-15-26/h8-11H,2-7,12-17H2,1H3,(H,23,27)(H2,24,25,28)
• InChIKey: VZHOSBYYDLPHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-({[1-(piperidin-1-ylmethyl)cyclohexyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-methyl-2-[4-({[1-(piperidin-1-ylmethyl)cyclohexyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-methyl-2-{4-[({[1-(piperidin-1-ylmethyl)cyclohexyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.513518
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.57167673
• LogD (pH = 7.4): 0.8679167
• Log P: 2.7476184
• 摩尔折射率: 113.5858 cm^3
• 极化性: 43.398403 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 2.54
• LOG S: -4.19
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6