1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 822980
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(N2CCN(CC(=O)N3CC=C(CC3)c3ccccc3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H25N5O/c27-20(25-11-7-19(8-12-25)18-5-2-1-3-6-18)17-24-13-15-26(16-14-24)21-22-9-4-10-23-21/h1-7,9-10H,8,11-17H2
• InChIKey: OMLFOQCEJWCMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[2-oxo-2-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)ethyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2069205
• LogD (pH = 7.4): 1.9373673
• Log P: 1.9623282
• 摩尔折射率: 108.3288 cm^3
• 极化性: 40.639805 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4