[(3R,5R)-1-(3-methylpyrazin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 466652
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(c2nccnc2C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)c1nccnc1C)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-13-16(18-3-2-17-13)20-10-14(8-15(11-20)12-21)9-19-4-6-22-7-5-19/h2-3,14-15,21H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: PBRACZPOESGZJS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-methylpyrazin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-methylpyrazin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-(3-methyl-2-pyrazinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1053224
• LogD (pH = 7.4): -0.5834293
• Log P: -0.34791338
• 摩尔折射率: 86.6241 cm^3
• 极化性: 33.0882 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -0.16
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4