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

• ChemBase编号: 648591
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(c(ncc1)C1CCN(Cc2onc(c2)CC)CC1)CC1CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H28N4O/c1-2-17-12-18(24-21-17)14-22-9-6-16(7-10-22)19-20-8-11-23(19)13-15-4-3-5-15/h8,11-12,15-16H,2-7,9-10,13-14H2,1H3
• InChIKey: XWPBTYSMUJGMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3-ethyl-5-isoxazolyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5380987
• LogD (pH = 7.4): 1.9787554
• Log P: 2.754214
• 摩尔折射率: 95.77 cm^3
• 极化性: 36.485306 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.48
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6