3-methyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 736013
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(O)(CCC2)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC(C1)(C)O)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-20(25)10-6-11-23(15-20)19(24)18-13-17(26-21-18)14-22(2)12-9-16-7-4-3-5-8-16/h3-5,7-8,13,25H,6,9-12,14-15H2,1-2H3
• InChIKey: BIKYGXMXEHPWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-methyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: 3-methyl-1-[(5-{[methyl(2-phenylethyl)amino]methyl}isoxazol-3-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.667531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2951762
• LogD (pH = 7.4): 1.4283594
• Log P: 1.9522054
• 摩尔折射率: 101.9293 cm^3
• 极化性: 38.50777 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 0.13
• LOG S: -3.23
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6