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

• ChemBase编号: 514154
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C19H27N3O2/c1-4-15-13-21(11-9-19(15,2)23)14-18-20-10-12-22(18)16-5-7-17(24-3)8-6-16/h5-8,10,12,15,23H,4,9,11,13-14H2,1-3H3/t15-,19+/m0/s1
• InChIKey: SMROCYBHSBBPRX-HNAYVOBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.709764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03509201
• LogD (pH = 7.4): 1.6777316
• Log P: 2.1158307
• 摩尔折射率: 105.7192 cm^3
• 极化性: 37.92432 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.26
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5