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

• ChemBase编号: 610777
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(nc2c(n1CC)cccc2)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CCn1c(CN2CC[C@H]([C@@H](C2)O)c2ccc(cc2)F)nc2c1cccc2
• InChI: InChI=1S/C21H24FN3O/c1-2-25-19-6-4-3-5-18(19)23-21(25)14-24-12-11-17(20(26)13-24)15-7-9-16(22)10-8-15/h3-10,17,20,26H,2,11-14H2,1H3/t17-,20+/m0/s1
• InChIKey: VQJNRVHHKHNOAH-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3381431
• LogD (pH = 7.4): 2.94871
• Log P: 3.2714925
• 摩尔折射率: 100.77 cm^3
• 极化性: 39.87971 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 3.58
• LOG S: -3.83
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4