2-(morpholin-2-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one

• ChemBase编号: 536294
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: C(=O)(N1CC=C(CC1)c1ccccc1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CC1CNCCO1
• InChI: InChI=1S/C17H22N2O2/c20-17(12-16-13-18-8-11-21-16)19-9-6-15(7-10-19)14-4-2-1-3-5-14/h1-6,16,18H,7-13H2
• InChIKey: CHRZWUWMVXDPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-2-yl)-1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
• 别名: 2-[2-oxo-2-(4-phenyl-3,6-dihydropyridin-1(2H)-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6026524
• LogD (pH = 7.4): 0.08617721
• Log P: 1.1640443
• 摩尔折射率: 83.3193 cm^3
• 极化性: 32.386932 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.18
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3