4-(1-methyl-1H-imidazol-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

• ChemBase编号: 581846
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(oc(n1)CN1CCC(c2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22-12-9-19-17(22)14-7-10-23(11-8-14)13-16-20-21-18(24-16)15-5-3-2-4-6-15/h2-6,9,12,14H,7-8,10-11,13H2,1H3
• InChIKey: RKKSLXGPIQVOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3859262
• LogD (pH = 7.4): 1.0046132
• Log P: 1.491992
• 摩尔折射率: 104.0433 cm^3
• 极化性: 35.651806 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 0.95
• LOG S: -1.36
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4