4-(5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 358917
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: c1(ncc(CN2CCN(c3ncc(cc3)Cl)CC2)cn1)N1CCOCC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H23ClN6O/c19-16-1-2-17(20-13-16)24-5-3-23(4-6-24)14-15-11-21-18(22-12-15)25-7-9-26-10-8-25/h1-2,11-13H,3-10,14H2
• InChIKey: SWGTYYXDNLKXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1370171
• LogD (pH = 7.4): 2.2134497
• Log P: 2.2785313
• 摩尔折射率: 104.2241 cm^3
• 极化性: 38.7417 Å^3
• 极化表面积: 57.62 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: 1.67
• LOG S: -2.35
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4