2-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 685749
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H19N5O2/c25-18(15-2-4-16(5-3-15)24-13-10-20-14-24)23-11-6-17(7-12-23)26-19-21-8-1-9-22-19/h1-5,8-10,13-14,17H,6-7,11-12H2
• InChIKey: XESOPMVVTKPHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9665412
• LogD (pH = 7.4): 1.4093406
• Log P: 1.4418896
• 摩尔折射率: 107.4727 cm^3
• 极化性: 37.217834 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.34
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4