(3S,4S)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol

• ChemBase编号: 492320
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(n(ccn1)CCOC)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COCCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c1-24-11-10-22-9-7-20-18(22)13-21-8-6-16(17(23)12-21)14-2-4-15(19)5-3-14/h2-5,7,9,16-17,23H,6,8,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: AGYRKDPQNLVVBT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07708621
• LogD (pH = 7.4): 1.3262814
• Log P: 1.4629809
• 摩尔折射率: 91.1092 cm^3
• 极化性: 34.92987 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.69
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6