1-{3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 732547
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C21H22FN3O3/c22-16-6-4-14(5-7-16)18-8-10-24(13-19(18)26)20(27)15-2-1-3-17(12-15)25-11-9-23-21(25)28/h1-7,12,18-19,26H,8-11,13H2,(H,23,28)/t18-,19+/m0/s1
• InChIKey: FPIHZHOPEULFHY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]carbonyl}phenyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.440106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5085614
• LogD (pH = 7.4): 1.5085615
• Log P: 1.5085615
• 摩尔折射率: 102.7996 cm^3
• 极化性: 38.68318 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.53
• LOG S: -3.3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3