1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 711349
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CC(CCC(=O)N2CCOCC2)CCC1)C(=O)c1cnccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C19H25N3O4/c23-17(21-9-11-26-12-10-21)6-5-15-3-2-8-22(14-15)19(25)18(24)16-4-1-7-20-13-16/h1,4,7,13,15H,2-3,5-6,8-12,14H2
• InChIKey: CNIRIVRSZKXYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{3-[3-(morpholin-4-yl)-3-oxopropyl]piperidin-1-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11597404
• LogD (pH = 7.4): 0.11932523
• Log P: 0.11936816
• 摩尔折射率: 95.8855 cm^3
• 极化性: 36.959385 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.03
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5