5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 614989
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H24N4O4/c21-11-13-5-12(8-19-1-3-24-4-2-19)9-20(10-13)16(23)14-6-18-15(22)7-17-14/h6-7,12-13,21H,1-5,8-11H2,(H,18,22)/t12-,13-/m1/s1
• InChIKey: JHAHISCIBVWJKT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.697012
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.900303
• LogD (pH = 7.4): -1.4180865
• Log P: -1.20705
• 摩尔折射率: 88.0847 cm^3
• 极化性: 33.708946 Å^3
• 极化表面积: 99.02 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: 7
• 质子供体: 2
• Log P: -2.52
• LOG S: -0.81
• 极化表面积: 99.02 Å^2
• 可自由旋转的化学键: 4