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

• ChemBase编号: 554372
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1C1CCN(Cc2n(ccn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22-12-9-19-16(22)13-23-10-7-15(8-11-23)18-20-17(21-24-18)14-5-3-2-4-6-14/h2-6,9,12,15H,7-8,10-11,13H2,1H3
• InChIKey: KVOYKMMHUNYOAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3740175
• LogD (pH = 7.4): 2.6217968
• Log P: 2.753052
• 摩尔折射率: 104.0433 cm^3
• 极化性: 35.647816 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: 2.67
• LOG S: -2.83
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4