(3R,4S)-3,4-dimethyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 621078
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(N2C[C@H]([C@](CC2)(O)C)C)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CC[C@]([C@@H](C1)C)(C)O)N1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-13-12-21(9-6-17(13,2)23)15-11-18-10-14(19-15)16(22)20-7-4-3-5-8-20/h10-11,13,23H,3-9,12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: ZUTCVRLIMCBJJQ-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[6-(1-piperidinylcarbonyl)-2-pyrazinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85257024
• LogD (pH = 7.4): 0.852571
• Log P: 0.85257107
• 摩尔折射率: 89.907 cm^3
• 极化性: 33.797157 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: 1.24
• LOG S: -2.58
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2