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

• ChemBase编号: 692719
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H24FN3O/c1-22-19(14-2-3-14)15(10-21-22)11-23-9-8-17(18(24)12-23)13-4-6-16(20)7-5-13/h4-7,10,14,17-18,24H,2-3,8-9,11-12H2,1H3/t17-,18+/m0/s1
• InChIKey: JPXWIFIAMHAEEW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36551872
• LogD (pH = 7.4): 1.4040455
• Log P: 2.3827746
• 摩尔折射率: 104.1337 cm^3
• 极化性: 35.248024 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: 2.39
• LOG S: -2.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4