2-({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 511970
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H26N4O2/c26-20(17-5-1-4-16(14-17)18-6-2-9-22-15-18)25-12-7-19(8-13-25)27-21-23-10-3-11-24-21/h1,3-5,10-11,14,18-19,22H,2,6-9,12-13,15H2
• InChIKey: BNTOFOGIBCOGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-{[1-(3-piperidin-3-ylbenzoyl)piperidin-4-yl]oxy}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3543334
• LogD (pH = 7.4): -0.6110215
• Log P: 1.8617438
• 摩尔折射率: 104.8683 cm^3
• 极化性: 40.05533 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4