1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase编号: 395210
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C)O)C
• InChI: InChI=1S/C22H30N2O4/c1-14(2)21(25)17-7-9-24(10-8-17)22(26)20-12-19(28-23-20)13-27-18-6-5-15(3)16(4)11-18/h5-6,11-12,14,17,21,25H,7-10,13H2,1-4H3
• InChIKey: VEOIZPVSGPXDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2-methylpropan-1-ol
• 别名: 1-[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6180103
• LogD (pH = 7.4): 3.6180103
• Log P: 3.6180103
• 摩尔折射率: 108.9922 cm^3
• 极化性: 41.270496 Å^3
• 极化表面积: 75.8 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: 2.7
• LOG S: -5.39
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5