(3S,4S)-4-(4-fluorophenyl)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-ol

• ChemBase编号: 456224
• 分子式: C22H23FN2O
• 平均质量: 350.4292232
• 单一同位素质量: 350.17944159
• SMILES: c1(c2c(nccc2)ccc1C)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H23FN2O/c1-15-4-9-21-19(3-2-11-24-21)20(15)13-25-12-10-18(22(26)14-25)16-5-7-17(23)8-6-16/h2-9,11,18,22,26H,10,12-14H2,1H3/t18-,22+/m0/s1
• InChIKey: RDINRSGGTWBVDR-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.47631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67916614
• LogD (pH = 7.4): 2.115117
• Log P: 4.00266
• 摩尔折射率: 101.8497 cm^3
• 极化性: 40.35288 Å^3
• 极化表面积: 36.36 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: 3.95
• LOG S: -4.12
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3