1-(cyclopropylmethyl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine

• ChemBase编号: 332870
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(onc1C(C)C)c1cnc(N2CCN(CC3CC3)CC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)17-20-18(24-21-17)15-5-6-16(19-11-15)23-9-7-22(8-10-23)12-14-3-4-14/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3
• InChIKey: AIPBFDNJQMPVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperazine
• 别名: 1-(cyclopropylmethyl)-4-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1511947
• LogD (pH = 7.4): 2.9406874
• Log P: 3.718424
• 摩尔折射率: 106.1788 cm^3
• 极化性: 36.202515 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4