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

• ChemBase编号: 682031
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(onc1C)C)CN1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H28N4O/c1-14-18(15(2)24-21-14)13-22-9-4-7-17(12-22)19-20-8-10-23(19)11-16-5-3-6-16/h8,10,16-17H,3-7,9,11-13H2,1-2H3
• InChIKey: KLVKBIHENKDIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.85954064
• LogD (pH = 7.4): 1.2128979
• Log P: 2.4891458
• 摩尔折射率: 96.2613 cm^3
• 极化性: 36.407413 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.5
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5