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

• ChemBase编号: 675167
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(ncc1)C1CCN(Cc2oc(nn2)C2CC2)CC1)CC1CCC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCN(CC1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C19H27N5O/c1-2-14(3-1)12-24-11-8-20-18(24)15-6-9-23(10-7-15)13-17-21-22-19(25-17)16-4-5-16/h8,11,14-16H,1-7,9-10,12-13H2
• InChIKey: XBOFKGRXGDQHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(5-cyclopropyl-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): -0.75462633
• LogD (pH = 7.4): 1.3293686
• Log P: 1.5952286
• 摩尔折射率: 97.3246 cm^3
• 极化性: 36.73645 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6