1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 781049
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: n1(c(ncc1)C1CCN(C(=O)COCC2OCCCC2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)COCC1CCCCO1
• InChI: InChI=1S/C21H33N3O3/c25-20(16-26-15-19-6-1-2-13-27-19)23-10-7-18(8-11-23)21-22-9-12-24(21)14-17-4-3-5-17/h9,12,17-19H,1-8,10-11,13-16H2
• InChIKey: OAUYWLYDEKIQKO-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-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(oxan-2-ylmethoxy)ethanone
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.819077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1488668
• LogD (pH = 7.4): 1.7987013
• Log P: 1.8292189
• 摩尔折射率: 104.1998 cm^3
• 极化性: 40.628456 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.57
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7