4-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 468429
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C2CN(c3cc(C(=O)N4CCOCC4)ccn3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)c1nccn1C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-8-6-21-18(22)16-3-2-7-24(14-16)17-13-15(4-5-20-17)19(25)23-9-11-26-12-10-23/h4-6,8,13,16H,2-3,7,9-12,14H2,1H3
• InChIKey: JXIPRZFDYYNHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20171092
• LogD (pH = 7.4): 1.0727173
• Log P: 1.1914471
• 摩尔折射率: 100.5239 cm^3
• 极化性: 37.325184 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.27
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3