1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 411568
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(ncc(s1)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O)N1CCOCC1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(s1)N1CCOCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3S/c28-23(15-19-14-21(25-30-19)18-4-2-1-3-5-18)6-8-26(9-7-23)17-20-16-24-22(31-20)27-10-12-29-13-11-27/h1-5,14,16,28H,6-13,15,17H2
• InChIKey: DTWWWNURJWFLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57298803
• LogD (pH = 7.4): 2.2339993
• Log P: 2.6235516
• 摩尔折射率: 121.7452 cm^3
• 极化性: 47.324055 Å^3
• 极化表面积: 74.86 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: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.8
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 6