4-[(3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine

• ChemBase编号: 786247
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(c2ncccc2C)CCN(Cc2cc(CN3CCOCC3)ccc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H30N4O/c1-19-4-3-7-23-22(19)26-10-8-24(9-11-26)17-20-5-2-6-21(16-20)18-25-12-14-27-15-13-25/h2-7,16H,8-15,17-18H2,1H3
• InChIKey: RQFKPFRCGFPXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine
• IUPAC传统名: 4-[(3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine
• 别名: 4-(3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}benzyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37954438
• LogD (pH = 7.4): 2.7128508
• Log P: 3.2659853
• 摩尔折射率: 111.9643 cm^3
• 极化性: 42.64193 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.4
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5