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

• ChemBase编号: 440153
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)c1n[nH]cc1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18(15-3-1-14(2-4-15)16-5-6-21-22-16)24-8-7-20-13-17(24)19(26)23-9-11-27-12-10-23/h1-6,17,20H,7-13H2,(H,21,22)
• InChIKey: GWGOXCJNKMFESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.754762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3872484
• LogD (pH = 7.4): 0.01817593
• Log P: 0.18441823
• 摩尔折射率: 100.6568 cm^3
• 极化性: 39.46456 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.72
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3