2-(4-{[(4-cyclohexylphenyl)carbamoyl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 680049
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(Nc1ccc(cc1)C1CCCCC1)NC1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C1CCCCC1)NC1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C20H30N4O2/c21-19(25)14-24-12-10-18(11-13-24)23-20(26)22-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,15,18H,1-5,10-14H2,(H2,21,25)(H2,22,23,26)
• InChIKey: ZJNHYXAACWZFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(4-cyclohexylphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[(4-cyclohexylphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
• 别名: 2-[4-({[(4-cyclohexylphenyl)amino]carbonyl}amino)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.852967
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4388028
• LogD (pH = 7.4): 1.7782664
• Log P: 1.9139228
• 摩尔折射率: 104.0439 cm^3
• 极化性: 39.640636 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: 2.91
• LOG S: -4.3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5