4-(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carbonyl)morpholine

• ChemBase编号: 579733
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCOCC2)nc(c2ccc(C(N3CCCCC3)C)cc2)cnc1
• Canonical SMILES: CC(c1ccc(cc1)c1cncc(n1)C(=O)N1CCOCC1)N1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-17(25-9-3-2-4-10-25)18-5-7-19(8-6-18)20-15-23-16-21(24-20)22(27)26-11-13-28-14-12-26/h5-8,15-17H,2-4,9-14H2,1H3
• InChIKey: RTCYTPZKDZBZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine-2-carbonyl)morpholine
• 别名: 4-({6-[4-(1-piperidin-1-ylethyl)phenyl]pyrazin-2-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1664844
• LogD (pH = 7.4): 0.027546924
• Log P: 2.2446568
• 摩尔折射率: 109.1862 cm^3
• 极化性: 43.348763 Å^3
• 极化表面积: 58.56 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: 1.32
• LOG S: -3.1
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4