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

• ChemBase编号: 735705
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-20(25-10-8-23(9-11-25)18-5-1-2-7-22-18)19(17-4-3-6-21-16-17)24-12-14-27-15-13-24/h1-7,16,19H,8-15H2
• InChIKey: XSBOYSKFWZXFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-{2-oxo-1-(3-pyridinyl)-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.11874222
• LogD (pH = 7.4): 0.8792067
• Log P: 0.9238437
• 摩尔折射率: 103.669 cm^3
• 极化性: 39.649532 Å^3
• 极化表面积: 61.8 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: 0.09
• LOG S: -1.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4