4-[2-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)ethyl]morpholine

• ChemBase编号: 667955
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(nccc1)Cc1cc(CN2CCN(CCN3CCOCC3)CC2)ccc1
• Canonical SMILES: O1CCN(CC1)CCN1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H31N5O/c1-3-20(17-21(4-1)19-26-6-2-5-22-26)18-25-11-9-23(10-12-25)7-8-24-13-15-27-16-14-24/h1-6,17H,7-16,18-19H2
• InChIKey: WTOMRQPLTNNJCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1208556
• LogD (pH = 7.4): 0.61176777
• Log P: 1.7142394
• 摩尔折射率: 121.2604 cm^3
• 极化性: 42.566364 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.09
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 7