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

• ChemBase编号: 364279
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)ccc(c3)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-15-7-8-18-19(13-15)24-21(23-18)17-9-11-27(12-10-17)14-20-25-22(26-28-20)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,23,24)
• InChIKey: WKOGLCSSVWTKFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5539998
• LogD (pH = 7.4): 4.013577
• Log P: 4.4996824
• 摩尔折射率: 120.1435 cm^3
• 极化性: 43.180595 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.19
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4