4-[(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methyl]morpholine

• ChemBase编号: 569887
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H27N3O3S/c24-20(19-14-17(26-21-19)15-22-9-11-25-12-10-22)23-8-2-1-4-16(23)6-7-18-5-3-13-27-18/h3,5,13-14,16H,1-2,4,6-12,15H2
• InChIKey: KCHVVFPZBCVZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methyl]morpholine
• IUPAC传统名: 4-[(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methyl]morpholine
• 别名: 4-{[3-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)isoxazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7746608
• LogD (pH = 7.4): 2.942626
• Log P: 2.945249
• 摩尔折射率: 106.3192 cm^3
• 极化性: 40.295773 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6