2-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 557466
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H29N5O2/c25-19(16-2-1-7-24(15-16)17-3-12-26-13-4-17)23-10-8-22(9-11-23)18-14-20-5-6-21-18/h5-6,14,16-17H,1-4,7-13,15H2
• InChIKey: LYLFUOIQPYWNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[1-(oxan-4-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2-(4-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.530302
• LogD (pH = 7.4): -2.530561
• Log P: -0.08186435
• 摩尔折射率: 100.8554 cm^3
• 极化性: 38.554115 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: 1.93
• LOG S: -3.47
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3