5-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 558512
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ncc(nc3)O)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H29N5O4/c26-18-13-21-17(12-22-18)20(28)23-6-3-16(4-7-23)25-5-1-2-15(14-25)19(27)24-8-10-29-11-9-24/h12-13,15-16H,1-11,14H2,(H,22,26)
• InChIKey: FEHIOUOYGIYQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[3-(morpholine-4-carbonyl)piperidin-1-yl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-{[3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidin-1'-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.889492
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.1636467
• LogD (pH = 7.4): -2.7974713
• Log P: -1.3594365
• 摩尔折射率: 106.9075 cm^3
• 极化性: 40.930798 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.7
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 3