4-[2-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 376953
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1(ncc(c1)CN1C(CCN2CCOCC2)CCCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H32N4O/c1-19-5-4-7-22(15-19)26-18-20(16-23-26)17-25-9-3-2-6-21(25)8-10-24-11-13-27-14-12-24/h4-5,7,15-16,18,21H,2-3,6,8-14,17H2,1H3
• InChIKey: CEXAHWDBNFZYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53195083
• LogD (pH = 7.4): 1.6532079
• Log P: 3.2841196
• 摩尔折射率: 111.7748 cm^3
• 极化性: 43.580856 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6