1-(1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 365379
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: C1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H27FN2O3/c25-20-8-4-7-18(13-20)14-21-16-23(30-26-21)24(29)27-11-9-19(10-12-27)22(28)15-17-5-2-1-3-6-17/h1-8,13,19,22-23,28H,9-12,14-16H2
• InChIKey: XHQFRPHVYKWYNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-(1-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinyl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.725825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5881612
• LogD (pH = 7.4): 3.5909786
• Log P: 3.5910146
• 摩尔折射率: 112.603 cm^3
• 极化性: 43.396004 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.86
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 6