2-(oxolan-2-ylmethoxy)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 362855
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(ncc1)C1CCN(C(=O)COCC2OCCC2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)COCC1CCCO1
• InChI: InChI=1S/C21H28N4O3/c26-20(16-27-15-19-2-1-13-28-19)24-10-5-18(6-11-24)21-23-9-12-25(21)14-17-3-7-22-8-4-17/h3-4,7-9,12,18-19H,1-2,5-6,10-11,13-16H2
• InChIKey: GJULRWQCLIYPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethoxy)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(oxolan-2-ylmethoxy)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 19.819077
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26337364
• LogD (pH = 7.4): 0.63301766
• Log P: 0.66630495
• 摩尔折射率: 105.5115 cm^3
• 极化性: 40.846992 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.16
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7