(3S,4S)-4-(4-fluorophenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 788575
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(ncc(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)cn1)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H21FN4O/c22-17-6-4-16(5-7-17)18-8-10-26(14-20(18)27)13-15-11-24-21(25-12-15)19-3-1-2-9-23-19/h1-7,9,11-12,18,20,27H,8,10,13-14H2/t18-,20+/m0/s1
• InChIKey: VYBHBDWVBLLIGU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46446627
• LogD (pH = 7.4): 2.2352252
• Log P: 2.9122467
• 摩尔折射率: 112.4337 cm^3
• 极化性: 39.553524 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.63
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4