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

• ChemBase编号: 574589
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C2CN(CC(=O)N3CCOCC3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H28N4O3/c1-23-10-7-21-6-4-18-17(21)15-3-2-5-19(13-15)14-16(22)20-8-11-24-12-9-20/h4,6,15H,2-3,5,7-14H2,1H3
• InChIKey: IPJAKGDDXQSEMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-1-(morpholin-4-yl)ethanone
• 别名: 4-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8257043
• LogD (pH = 7.4): -0.7013174
• Log P: -0.30303326
• 摩尔折射率: 91.7407 cm^3
• 极化性: 35.45755 Å^3
• 极化表面积: 59.83 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: 0.29
• LOG S: -3.21
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6