4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 499029
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(ncc(CN2CCN(C3Cc4c(C3)cccc4)CC2)cn1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-2-4-20-14-21(13-19(20)3-1)26-7-5-25(6-8-26)17-18-15-23-22(24-16-18)27-9-11-28-12-10-27/h1-4,15-16,21H,5-14,17H2
• InChIKey: FBVRPSLAHDEDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine
• 别名: 4-(5-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39204288
• LogD (pH = 7.4): 1.3511803
• Log P: 2.519371
• 摩尔折射率: 113.1116 cm^3
• 极化性: 42.772095 Å^3
• 极化表面积: 44.73 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: 1.5
• LOG S: -2.24
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4