1-[4-(methoxymethyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 440816
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n1nc(oc1CCC(=O)N1CCC(CC1)COC)CCCCc1ccccc1
• Canonical SMILES: COCC1CCN(CC1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H31N3O3/c1-27-17-19-13-15-25(16-14-19)22(26)12-11-21-24-23-20(28-21)10-6-5-9-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: DXLSRNXAVIRFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methoxymethyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(methoxymethyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 4-(methoxymethyl)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2559197
• LogD (pH = 7.4): 2.25592
• Log P: 2.25592
• 摩尔折射率: 110.1923 cm^3
• 极化性: 41.834797 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -4.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9