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

• ChemBase编号: 553514
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(N1CCN(CC1)CCN1CCOCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c26-20(18-3-1-17(2-4-18)19-5-6-21-22-19)25-11-9-23(10-12-25)7-8-24-13-15-27-16-14-24/h1-6H,7-16H2,(H,21,22)
• InChIKey: PFJHAGLICALNPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6717614
• LogD (pH = 7.4): 0.9403227
• Log P: 1.2557616
• 摩尔折射率: 106.5251 cm^3
• 极化性: 41.62056 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5