(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyrazine-2-carbonyl)piperidin-4-ol

• ChemBase编号: 489058
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2nccnc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cnccn1
• InChI: InChI=1S/C16H23N3O3/c1-12-11-19(15(20)14-10-17-5-6-18-14)7-4-16(12,21)13-2-8-22-9-3-13/h5-6,10,12-13,21H,2-4,7-9,11H2,1H3/t12-,16+/m1/s1
• InChIKey: MPAWSNVHNJERNB-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyrazine-2-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(pyrazine-2-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-(2-pyrazinylcarbonyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6353178
• LogD (pH = 7.4): -0.6353176
• Log P: -0.63531756
• 摩尔折射率: 81.5678 cm^3
• 极化性: 31.528677 Å^3
• 极化表面积: 75.55 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: -0.64
• LOG S: -2.19
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2