(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[(trimethyl-1H-imidazol-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 850806
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1c(C)nc(n1C)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H31N3O2/c1-13-11-21(12-17-19-14(2)15(3)20(17)4)8-7-18(13,22)16-5-9-23-10-6-16/h13,16,22H,5-12H2,1-4H3/t13-,18+/m1/s1
• InChIKey: BRBJMICIPMIUJP-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4151638
• LogD (pH = 7.4): 0.17964835
• Log P: 0.5668853
• 摩尔折射率: 92.8442 cm^3
• 极化性: 35.909603 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.13
• LOG S: -1.5
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3