1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 483175
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(nnc(o1)CCC(=O)N1CC(OCc2ncccc2)CCC1)c1cscc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H22N4O3S/c25-19(7-6-18-22-23-20(27-18)15-8-11-28-14-15)24-10-3-5-17(12-24)26-13-16-4-1-2-9-21-16/h1-2,4,8-9,11,14,17H,3,5-7,10,12-13H2
• InChIKey: ZRYQNRRHWLULPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 2-{[(1-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3469568
• LogD (pH = 7.4): 1.3549929
• Log P: 1.3550963
• 摩尔折射率: 116.3288 cm^3
• 极化性: 40.861908 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -4.27
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7