4-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 696685
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(nccc1)c1cc(c(CN2C(CN3CCOCC3)CCCC2)cc1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCCCC1CN1CCOCC1)n1cccn1
• InChI: InChI=1S/C21H30N4O/c1-18-15-20(25-10-4-8-22-25)7-6-19(18)16-24-9-3-2-5-21(24)17-23-11-13-26-14-12-23/h4,6-8,10,15,21H,2-3,5,9,11-14,16-17H2,1H3
• InChIKey: HVQSNJBKRXXGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-({1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperidin-2-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21437804
• LogD (pH = 7.4): 1.0513171
• Log P: 3.2241597
• 摩尔折射率: 106.9094 cm^3
• 极化性: 41.73507 Å^3
• 极化表面积: 33.53 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: 2.51
• LOG S: -2.92
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5