5-{5-[1-(propan-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 828954
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1C1CCN(CC1)C(C)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(N1CCC(CC1)c1onc(n1)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C17H21N5O/c1-11(2)22-7-5-12(6-8-22)17-20-16(21-23-17)13-3-4-14-15(9-13)19-10-18-14/h3-4,9-12H,5-8H2,1-2H3,(H,18,19)
• InChIKey: NKNNPIPCANARTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[1-(propan-2-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-[5-(1-isopropylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1H-1,3-benzodiazole
• 别名: 5-[5-(1-isopropyl-4-piperidinyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.51554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6068467
• LogD (pH = 7.4): 1.3426405
• Log P: 2.8380642
• 摩尔折射率: 100.3301 cm^3
• 极化性: 35.493397 Å^3

Provided by Chembridge

• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.95