1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 596096
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(CC1)CCN1CCOCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-16(2)18-20-4-5-24(18)17(3)19(25)23-10-8-21(9-11-23)6-7-22-12-14-26-15-13-22/h4-5,16-17H,6-15H2,1-3H3
• InChIKey: YCDAGJNRTSEHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 4-(2-{4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1078386
• LogD (pH = 7.4): 0.32655033
• Log P: 0.7794594
• 摩尔折射率: 102.8894 cm^3
• 极化性: 40.02863 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.19
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6