(3R,4R)-3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 553173
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(nonc1C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1nonc1C
• InChI: InChI=1S/C15H25N3O3/c1-11-9-18(10-14-12(2)16-21-17-14)6-5-15(11,19)13-3-7-20-8-4-13/h11,13,19H,3-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: LCDSMRVZHIOSTC-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.889959
• LogD (pH = 7.4): -0.37276685
• Log P: -0.14073136
• 摩尔折射率: 80.3644 cm^3
• 极化性: 30.721848 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -0.2
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3