(1s,4s)-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 408059
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CCN(C(=O)[C@@H]3CC[C@@H](CC3)O)CC2)nc(cnc1C)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H26N4O2/c1-12-11-18-13(2)16(19-12)20-7-9-21(10-8-20)17(23)14-3-5-15(22)6-4-14/h11,14-15,22H,3-10H2,1-2H3/t14-,15+
• InChIKey: WNYMOZUXKHYLAX-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.303375
• LogD (pH = 7.4): 0.30393317
• Log P: 0.3039403
• 摩尔折射率: 88.8623 cm^3
• 极化性: 33.852352 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.13
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2