2-(morpholin-4-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 673438
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H22N4O2/c24-19(23-13-16(14-23)17-5-1-2-7-21-17)18(15-4-3-6-20-12-15)22-8-10-25-11-9-22/h1-7,12,16,18H,8-11,13-14H2
• InChIKey: UAPLIECQHYISAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-oxo-1-pyridin-3-yl-2-(3-pyridin-2-ylazetidin-1-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23063324
• LogD (pH = 7.4): 0.41220328
• Log P: 0.41489634
• 摩尔折射率: 93.6846 cm^3
• 极化性: 36.663414 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4