4-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carbonyl)morpholine

• ChemBase编号: 438554
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCOCC2)nc(c2cc(C(N3CCCC3)C)ccc2)cnc1
• Canonical SMILES: O=C(c1cncc(n1)c1cccc(c1)C(N1CCCC1)C)N1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-16(24-7-2-3-8-24)17-5-4-6-18(13-17)19-14-22-15-20(23-19)21(26)25-9-11-27-12-10-25/h4-6,13-16H,2-3,7-12H2,1H3
• InChIKey: LPEWLOABVCSKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazine-2-carbonyl)morpholine
• 别名: 4-({6-[3-(1-pyrrolidin-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): -1.5826817
• LogD (pH = 7.4): -0.29042006
• Log P: 1.8000882
• 摩尔折射率: 104.5852 cm^3
• 极化性: 41.50518 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: 1.59
• LOG S: -3.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4