(4S)-3,3,4-trimethyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-ol

• ChemBase编号: 454166
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(nc(N2CC([C@](CC2)(O)C)(C)C)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CC[C@](C(C1)(C)C)(C)O)N1CCOCC1
• InChI: InChI=1S/C17H26N4O3/c1-16(2)12-21(5-4-17(16,3)23)14-11-18-10-13(19-14)15(22)20-6-8-24-9-7-20/h10-11,23H,4-9,12H2,1-3H3/t17-/m0/s1
• InChIKey: XTDKTKXMWLJZLG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: (4S)-3,3,4-trimethyl-1-[6-(4-morpholinylcarbonyl)-2-pyrazinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.504036
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27605528
• LogD (pH = 7.4): 0.27605602
• Log P: 0.27605605
• 摩尔折射率: 91.1824 cm^3
• 极化性: 34.517666 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.15
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2