N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1-(thiophen-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 440985
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: o1c(nnc1C1CCC1)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C16H22N4OS/c1-3-12(4-1)15-18-19-16(21-15)17-13-6-8-20(9-7-13)11-14-5-2-10-22-14/h2,5,10,12-13H,1,3-4,6-9,11H2,(H,17,19)
• InChIKey: NZILOYUZAQHWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1-(thiophen-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1-(thiophen-2-ylmethyl)piperidin-4-amine
• 别名: N-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1-(2-thienylmethyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.315326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.532295
• LogD (pH = 7.4): 1.2415785
• Log P: 2.123304
• 摩尔折射率: 90.0452 cm^3
• 极化性: 33.24718 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.11
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5