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

• ChemBase编号: 379551
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H27N3O2/c1-12-9-19(10-15-13(2)17-11-18-15)6-5-16(12,20)14-3-7-21-8-4-14/h11-12,14,20H,3-10H2,1-2H3,(H,17,18)/t12-,16+/m1/s1
• InChIKey: OQXRQCUGUMTEBH-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8498745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7689598
• LogD (pH = 7.4): -0.88575137
• Log P: -0.009517437
• 摩尔折射率: 83.3483 cm^3
• 极化性: 32.38697 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -0.27
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3