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

• ChemBase编号: 614186
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n1nc(oc1CCc1cc(OC)ccc1)CCC(=O)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1C(=O)CCc1nnc(o1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O4/c1-27-18-7-4-5-16(15-18)8-9-19-22-23-20(28-19)10-11-21(26)24-13-3-2-6-17(24)12-14-25/h4-5,7,15,17,25H,2-3,6,8-14H2,1H3
• InChIKey: BILJEHLIFIYYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-{5-[2-(3-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one
• 别名: 2-[1-(3-{5-[2-(3-methoxyphenyl)ethyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0673151
• LogD (pH = 7.4): 1.0673155
• Log P: 1.0673155
• 摩尔折射率: 107.1299 cm^3
• 极化性: 40.620842 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.37
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8