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

• ChemBase编号: 364766
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(ncc1)C1CCN(C(=O)COCCOC)CC1)Cc1ccncc1
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N4O3/c1-25-12-13-26-15-18(24)22-9-4-17(5-10-22)19-21-8-11-23(19)14-16-2-6-20-7-3-16/h2-3,6-8,11,17H,4-5,9-10,12-15H2,1H3
• InChIKey: RWENIJNGHMNFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.819593
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.72893816
• LogD (pH = 7.4): 0.16745314
• Log P: 0.2007404
• 摩尔折射率: 98.3003 cm^3
• 极化性: 37.89495 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -1.77
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8