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

• ChemBase编号: 462359
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(c2n(ccn2)CC)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-2-24-11-8-23-20(24)17-5-9-26(10-6-17)21(27)19(18-4-3-7-22-16-18)25-12-14-28-15-13-25/h3-4,7-8,11,16-17,19H,2,5-6,9-10,12-15H2,1H3
• InChIKey: WEXXFWHVCYEPQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20305386
• LogD (pH = 7.4): 0.62993604
• Log P: 0.6635997
• 摩尔折射率: 107.8008 cm^3
• 极化性: 41.665577 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.11
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5