N-[2-(furan-2-yl)ethyl]-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-4-amine

• ChemBase编号: 606103
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nc(N2CCC(CC2)NCCc2occc2)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)NCCc1ccco1)N1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(26-10-2-1-3-11-26)19-15-22-16-20(24-19)25-12-7-17(8-13-25)23-9-6-18-5-4-14-28-18/h4-5,14-17,23H,1-3,6-13H2
• InChIKey: QNVNPUIZUPMSTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-1-[6-(piperidine-1-carbonyl)pyrazin-2-yl]piperidin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-1-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.935832
• LogD (pH = 7.4): -1.0124997
• Log P: 1.2630489
• 摩尔折射率: 109.1534 cm^3
• 极化性: 41.078297 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.32
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6