1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 764476
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(oc(nn1)C(C)(C)C)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,3)17-20-21-18(25-17)22-10-6-7-14(12-22)13-24-16-9-5-8-15(11-16)23-4/h5,8-9,11,14H,6-7,10,12-13H2,1-4H3
• InChIKey: PBBSTZHHCXHGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 摩尔折射率: 98.1952 cm^3
• 极化性: 36.982822 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6662776
• LogD (pH = 7.4): 3.666278
• Log P: 3.666278

Provided by Chembridge

• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.76