2-(cyclohexylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]morpholine

• ChemBase编号: 575790
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(OCC1)CC1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c25-21(18-8-6-17(7-9-18)20-10-11-22-23-20)24-12-13-26-19(15-24)14-16-4-2-1-3-5-16/h6-11,16,19H,1-5,12-15H2,(H,22,23)
• InChIKey: BTKYSEKBRCCELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]morpholine
• 别名: 2-(cyclohexylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.759133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.930514
• LogD (pH = 7.4): 3.930661
• Log P: 3.9306626
• 摩尔折射率: 102.5491 cm^3
• 极化性: 40.413322 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4