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

• ChemBase编号: 438283
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCC(CN2CCCCC2)CC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C25H36N4O3/c1-31-22-8-4-3-7-21(22)9-10-23-26-27-24(32-23)11-12-25(30)29-17-13-20(14-18-29)19-28-15-5-2-6-16-28/h3-4,7-8,20H,2,5-6,9-19H2,1H3
• InChIKey: XKZXADNSFMSDGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3412501
• LogD (pH = 7.4): -0.49196386
• Log P: 2.1250975
• 摩尔折射率: 126.5711 cm^3
• 极化性: 48.13936 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 0.96
• LOG S: -3.98
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8