1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one

• ChemBase编号: 834238
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c22-18(15-16-5-1-3-8-19-16)21-9-4-2-6-17(21)7-10-20-11-13-23-14-12-20/h1,3,5,8,17H,2,4,6-7,9-15H2
• InChIKey: CCIZMHCWCOTSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-2-(pyridin-2-yl)ethanone
• 别名: 4-{2-[1-(pyridin-2-ylacetyl)piperidin-2-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45353
• LogD (pH = 7.4): 1.0093398
• Log P: 1.1898185
• 摩尔折射率: 90.2235 cm^3
• 极化性: 35.3367 Å^3
• 极化表面积: 45.67 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: 0.65
• LOG S: -0.77
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5