N-(3-acetamido-4-fluorophenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase编号: 473894
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H27FN4O3/c1-13(25)21-16-12-14(6-7-15(16)20)22-19(27)24-10-8-23(9-11-24)17-4-2-3-5-18(17)26/h6-7,12,17-18,26H,2-5,8-11H2,1H3,(H,21,25)(H,22,27)/t17-,18-/m0/s1
• InChIKey: HXOKOXIRIQWPOK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.914224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.97326213
• LogD (pH = 7.4): 0.75090575
• Log P: 1.2766616
• 摩尔折射率: 102.8963 cm^3
• 极化性: 38.211567 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: 0.74
• LOG S: -2.59
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3