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

• ChemBase编号: 494436
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2ccncc2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c22-19(14-17-8-10-20-11-9-17)21-12-13-23-18(15-21)7-6-16-4-2-1-3-5-16/h1-5,8-11,18H,6-7,12-15H2
• InChIKey: GTIIEPDTPNWJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-phenylethyl)morpholin-4-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(2-phenylethyl)morpholin-4-yl]-2-(pyridin-4-yl)ethanone
• 别名: 2-(2-phenylethyl)-4-(4-pyridinylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.219377
• LogD (pH = 7.4): 2.3310165
• Log P: 2.3327007
• 摩尔折射率: 89.5376 cm^3
• 极化性: 34.849712 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5