1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 714401
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2onc(c2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cc1onc(c1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-11-17(25-21-14)12-18(24)22-8-5-16(6-9-22)19-20-7-10-23(19)13-15-3-2-4-15/h7,10-11,15-16H,2-6,8-9,12-13H2,1H3
• InChIKey: STZGNXCKMFAQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(3-methyl-5-isoxazolyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7100823
• LogD (pH = 7.4): 1.3599217
• Log P: 1.3904392
• 摩尔折射率: 95.5236 cm^3
• 极化性: 36.265526 Å^3
• 极化表面积: 64.16 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: 1.37
• LOG S: -2.87
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5