2-methyl-4-{3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 460916
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-15-13-18(22-26-15)19-9-4-5-12-23(19)20(24)17-8-6-7-16(14-17)10-11-21(2,3)25/h6-8,13-14,19,25H,4-5,9-12H2,1-3H3
• InChIKey: DZGJWUHYWKHAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.366643
• LogD (pH = 7.4): 3.3666441
• Log P: 3.3666441
• 摩尔折射率: 102.7281 cm^3
• 极化性: 38.729214 Å^3
• 极化表面积: 66.57 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: 1.69
• LOG S: -3.24
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5