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

• ChemBase编号: 405808
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C27H33N5O3/c33-27(24-5-7-25(8-6-24)32-10-2-9-28-32)31-13-11-29(12-14-31)17-20-35-26-4-1-3-23(21-26)22-30-15-18-34-19-16-30/h1-10,21H,11-20,22H2
• InChIKey: FQWMSTVAGKHXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31282803
• LogD (pH = 7.4): 2.4395254
• Log P: 2.5711222
• 摩尔折射率: 137.511 cm^3
• 极化性: 53.050713 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.44
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8