(3S,4S)-4-(4-fluorophenyl)-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 780870
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(n(nc1)CC=C)C)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: C=CCn1ncc(c1C)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O/c1-3-9-23-14(2)16(11-21-23)12-22-10-8-18(19(24)13-22)15-4-6-17(20)7-5-15/h3-7,11,18-19,24H,1,8-10,12-13H2,2H3/t18-,19+/m0/s1
• InChIKey: MYZGNXBLELTDOB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.024605216
• LogD (pH = 7.4): 1.7984937
• Log P: 2.6902552
• 摩尔折射率: 106.103 cm^3
• 极化性: 35.80958 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.92
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5