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

• ChemBase编号: 719587
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3nccnc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C20H29N5O3/c26-19(24-10-12-28-13-11-24)16-2-1-7-25(15-16)17-3-8-23(9-4-17)20(27)18-14-21-5-6-22-18/h5-6,14,16-17H,1-4,7-13,15H2
• InChIKey: DTPDWFDXVGDDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.455701
• LogD (pH = 7.4): -3.0902467
• Log P: -1.100523
• 摩尔折射率: 104.6131 cm^3
• 极化性: 40.284294 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.87
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3