(3S,4R)-3-ethyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 510587
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C15H27N3O/c1-5-12-9-18(8-7-15(12,4)19)10-13-11(3)16-14(6-2)17-13/h12,19H,5-10H2,1-4H3,(H,16,17)/t12-,15+/m0/s1
• InChIKey: FWPYLTNYEAHREV-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.268339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1078548
• LogD (pH = 7.4): 0.04986607
• Log P: 1.1936729
• 摩尔折射率: 78.472 cm^3
• 极化性: 30.500778 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -0.88
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4