6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 700072
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(c2nc(C(=O)N)cnc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H25N5O3/c17-16(23)14-6-18-7-15(19-14)21-9-12(5-13(10-21)11-22)8-20-1-3-24-4-2-20/h6-7,12-13,22H,1-5,8-11H2,(H2,17,23)/t12-,13+/m1/s1
• InChIKey: NYWCDEBSPXGCQP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.193773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9665518
• LogD (pH = 7.4): -1.4641002
• Log P: -1.242793
• 摩尔折射率: 90.739 cm^3
• 极化性: 34.215622 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.31
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5