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

• ChemBase编号: 445426
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(C2CCN(c3nccnc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H29N5O2/c25-19(23-10-12-26-13-11-23)16-2-1-7-24(15-16)17-3-8-22(9-4-17)18-14-20-5-6-21-18/h5-6,14,16-17H,1-4,7-13,15H2
• InChIKey: PMAHMGDFLPUSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4558601
• LogD (pH = 7.4): -2.1381385
• Log P: -0.08186435
• 摩尔折射率: 100.8554 cm^3
• 极化性: 38.554188 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3