1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 361736
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O3/c1-15-5-4-6-16(13-15)14-19-22-21-18(26-19)8-9-20(25)23-11-3-2-7-17(23)10-12-24/h4-6,13,17,24H,2-3,7-12,14H2,1H3
• InChIKey: AXANFOICIFIVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 2-(1-{3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.923295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2938391
• LogD (pH = 7.4): 1.2938395
• Log P: 1.2938395
• 摩尔折射率: 101.1069 cm^3
• 极化性: 38.082085 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7