4-[5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 678149
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)N1CCOCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H29N5O/c1-18-3-2-4-19(13-18)16-24-5-7-25(8-6-24)17-20-14-22-21(23-15-20)26-9-11-27-12-10-26/h2-4,13-15H,5-12,16-17H2,1H3
• InChIKey: LCOHWEIXGNNJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidin-2-yl]morpholine
• 别名: 4-(5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.12450417
• LogD (pH = 7.4): 1.893975
• Log P: 2.6444757
• 摩尔折射率: 110.418 cm^3
• 极化性: 41.737495 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.91
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5