1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 744539
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H25N5O2/c25-19(24-8-3-15(4-9-24)18-21-6-7-22-18)17(16-2-1-5-20-14-16)23-10-12-26-13-11-23/h1-2,5-7,14-15,17H,3-4,8-13H2,(H,21,22)
• InChIKey: UEOLYQGTAPQQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86928725
• LogD (pH = 7.4): 0.03500609
• Log P: 0.083115704
• 摩尔折射率: 98.1555 cm^3
• 极化性: 38.067978 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.55
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4