2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 536601
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(CC1N(Cc2ccc(n3cncc3)cc2)CCOC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H26N4O2/c25-20(22-8-1-2-9-22)13-19-15-26-12-11-23(19)14-17-3-5-18(6-4-17)24-10-7-21-16-24/h3-7,10,16,19H,1-2,8-9,11-15H2
• InChIKey: UDTLHBVXJYGCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[4-(imidazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[4-(1H-imidazol-1-yl)benzyl]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93791896
• LogD (pH = 7.4): 1.0078838
• Log P: 1.2802768
• 摩尔折射率: 111.2344 cm^3
• 极化性: 39.6362 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5