N-(5-acetamido-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 744318
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(NC(=O)C)ccc1C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C20H30N4O3/c1-14-7-8-16(21-15(2)25)13-17(14)22-20(27)24-11-9-23(10-12-24)18-5-3-4-6-19(18)26/h7-8,13,18-19,26H,3-6,9-12H2,1-2H3,(H,21,25)(H,22,27)/t18-,19-/m0/s1
• InChIKey: DTGVSDWRTBCPBO-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methylphenyl]-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.230641
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6054755
• LogD (pH = 7.4): 1.1194432
• Log P: 1.6473811
• 摩尔折射率: 107.7211 cm^3
• 极化性: 40.26183 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.28
• LOG S: -3.02
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3