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

• ChemBase编号: 314909
• 分子式: C21H23FN2O3S
• 平均质量: 402.4823232
• 单一同位素质量: 402.14134183
• SMILES: C1(C(=O)N2CCC(C(c3sccc3)O)CC2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C21H23FN2O3S/c22-16-4-1-3-14(11-16)12-17-13-18(27-23-17)21(26)24-8-6-15(7-9-24)20(25)19-5-2-10-28-19/h1-5,10-11,15,18,20,25H,6-9,12-13H2
• InChIKey: IYSOLTLIDNKZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2130227
• LogD (pH = 7.4): 3.2152069
• Log P: 3.2152348
• 摩尔折射率: 104.7379 cm^3
• 极化性: 40.336586 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.24
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5