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

• ChemBase编号: 426610
• 分子式: C13H23N3O
• 平均质量: 237.34122
• 单一同位素质量: 237.18411237
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1nccn1C
• InChI: InChI=1S/C13H23N3O/c1-4-11-9-16(7-5-13(11,2)17)10-12-14-6-8-15(12)3/h6,8,11,17H,4-5,7,9-10H2,1-3H3/t11-,13+/m0/s1
• InChIKey: FTNHQYYRXOUOTH-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.709764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4175862
• LogD (pH = 7.4): 0.17078897
• Log P: 0.61554354
• 摩尔折射率: 69.1591 cm^3
• 极化性: 26.890385 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -0.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3