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

• ChemBase编号: 572144
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(ccn1)CC)C1CCN(c2cc(C(=O)N3CCOCC3)ccn2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1nccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N5O2/c1-2-23-10-7-22-19(23)16-4-8-24(9-5-16)18-15-17(3-6-21-18)20(26)25-11-13-27-14-12-25/h3,6-7,10,15-16H,2,4-5,8-9,11-14H2,1H3
• InChIKey: GJSHKNRZHWYIOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3816183
• LogD (pH = 7.4): 1.2535992
• Log P: 1.3923477
• 摩尔折射率: 105.4265 cm^3
• 极化性: 39.16175 Å^3
• 极化表面积: 63.49 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: -0.48
• LOG S: -2.79
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4