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

• ChemBase编号: 476727
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H25N5O2/c25-19(16-3-1-7-22(14-16)15-17-4-2-12-26-17)24-10-8-23(9-11-24)18-13-20-5-6-21-18/h2,4-6,12-13,16H,1,3,7-11,14-15H2
• InChIKey: UTEANTYOFKPANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrazine
• 别名: 2-(4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1824937
• LogD (pH = 7.4): -0.44265518
• Log P: 0.7416693
• 摩尔折射率: 99.3834 cm^3
• 极化性: 37.681118 Å^3
• 极化表面积: 65.71 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: 0.72
• LOG S: -2.41
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4