1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 667253
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C(=O)(C(N1CCOCC1)(C)C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-4-20-10-7-19-16(20)15-5-8-21(9-6-15)17(23)18(2,3)22-11-13-24-14-12-22/h7,10,15H,4-6,8-9,11-14H2,1-3H3
• InChIKey: BIXXTFHZJDODDM-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-methyl-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-methyl-2-(morpholin-4-yl)propan-1-one
• 别名: 4-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-1,1-dimethyl-2-oxoethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6314287
• LogD (pH = 7.4): 0.879535
• Log P: 0.94637287
• 摩尔折射率: 94.807 cm^3
• 极化性: 36.658722 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4