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

• ChemBase编号: 429746
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(nc(N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cnc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)c1cncc(n1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O3/c1-14(2)10-15-13-23(5-4-19(15,3)25)17-12-20-11-16(21-17)18(24)22-6-8-26-9-7-22/h11-12,14-15,25H,4-10,13H2,1-3H3/t15-,19+/m0/s1
• InChIKey: CLCDHKPQGIKDJU-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[6-(morpholine-4-carbonyl)pyrazin-2-yl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[6-(morpholin-4-ylcarbonyl)pyrazin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Log P: 0.9598609
• 摩尔折射率: 100.5901 cm^3
• 极化性: 38.185104 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.707298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9598601
• LogD (pH = 7.4): 0.95986086

Provided by Chembridge

• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1