N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 319650
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(nnc(o1)CCC(=O)NCCCN1CC(O)CCC1)c1sc(cc1)C
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-5-6-15(26-13)18-21-20-17(25-18)8-7-16(24)19-9-3-11-22-10-2-4-14(23)12-22/h5-6,14,23H,2-4,7-12H2,1H3,(H,19,24)
• InChIKey: BMHHOVBWYXIWPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[3-(3-hydroxypiperidin-1-yl)propyl]-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[3-(3-hydroxy-1-piperidinyl)propyl]-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.751232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4435003
• LogD (pH = 7.4): -0.7562589
• Log P: 0.62119234
• 摩尔折射率: 112.4723 cm^3
• 极化性: 39.078747 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -3.53
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8