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

• ChemBase编号: 461830
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(cc(o1)CN1CCC(N2CCSCC2)CC1)c1ccccc1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-2-4-16(5-3-1)19-14-18(23-20-19)15-21-8-6-17(7-9-21)22-10-12-24-13-11-22/h1-5,14,17H,6-13,15H2
• InChIKey: GVDFCQVKRJBSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(3-phenylisoxazol-5-yl)methyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6291726
• LogD (pH = 7.4): 0.78681517
• Log P: 2.6202297
• 摩尔折射率: 101.4956 cm^3
• 极化性: 40.36576 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.53
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4