4-[2-(3-benzoylpiperidin-1-yl)pyridine-4-carbonyl]morpholine

• ChemBase编号: 616017
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)C(=O)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C22H25N3O3/c26-21(17-5-2-1-3-6-17)19-7-4-10-25(16-19)20-15-18(8-9-23-20)22(27)24-11-13-28-14-12-24/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2
• InChIKey: GXXHTOUMLRAHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-benzoylpiperidin-1-yl)pyridine-4-carbonyl]morpholine
• IUPAC传统名: 4-[2-(3-benzoylpiperidin-1-yl)pyridine-4-carbonyl]morpholine
• 别名: {1-[4-(4-morpholinylcarbonyl)-2-pyridinyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.265867
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4819586
• LogD (pH = 7.4): 2.5203109
• Log P: 2.520824
• 摩尔折射率: 108.6345 cm^3
• 极化性: 40.703426 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.63
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4