5-cyclobutyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 646595
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: o1c(nnc1NCC(N1CCCCC1)c1cnccc1)C1CCC1
• Canonical SMILES: C1CCN(CC1)C(c1cccnc1)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H25N5O/c1-2-10-23(11-3-1)16(15-8-5-9-19-12-15)13-20-18-22-21-17(24-18)14-6-4-7-14/h5,8-9,12,14,16H,1-4,6-7,10-11,13H2,(H,20,22)
• InChIKey: WRILXMXHPTZXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.076353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33422756
• LogD (pH = 7.4): 1.3784578
• Log P: 1.8947217
• 摩尔折射率: 95.3786 cm^3
• 极化性: 35.516773 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.43
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6