(3S,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase编号: 849224
• 分子式: C17H21ClFN3O
• 平均质量: 337.8195432
• 单一同位素质量: 337.13571821
• SMILES: c1(c(n(nc1C)C)Cl)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C17H21ClFN3O/c1-11-15(17(18)21(2)20-11)9-22-8-7-14(16(23)10-22)12-3-5-13(19)6-4-12/h3-6,14,16,23H,7-10H2,1-2H3/t14-,16+/m0/s1
• InChIKey: LZDSMDWANWFDQH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2695627
• LogD (pH = 7.4): 1.8846744
• Log P: 2.2098694
• 摩尔折射率: 101.188 cm^3
• 极化性: 34.23342 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: 2.88
• LOG S: -3.11
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3