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

• ChemBase编号: 557659
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H23FN2O/c1-14-17-4-2-3-5-19(17)23-20(14)12-24-11-10-18(21(25)13-24)15-6-8-16(22)9-7-15/h2-9,18,21,23,25H,10-13H2,1H3/t18-,21+/m0/s1
• InChIKey: PZXUYAPFUGTBIQ-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473967
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8805132
• LogD (pH = 7.4): 2.6020737
• Log P: 3.8637683
• 摩尔折射率: 98.8924 cm^3
• 极化性: 38.93876 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.12
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3