1-({[1-(pyrazin-2-yl)piperidin-4-yl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 789714
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: N1(c2nccnc2)CCC(NC(=O)CN2CCC(C(=O)N)CC2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NC1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C17H26N6O2/c18-17(25)13-1-7-22(8-2-13)12-16(24)21-14-3-9-23(10-4-14)15-11-19-5-6-20-15/h5-6,11,13-14H,1-4,7-10,12H2,(H2,18,25)(H,21,24)
• InChIKey: PNRNDNVKEHJPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(pyrazin-2-yl)piperidin-4-yl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[1-(pyrazin-2-yl)piperidin-4-yl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-oxo-2-{[1-(2-pyrazinyl)-4-piperidinyl]amino}ethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.027734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5322099
• LogD (pH = 7.4): -1.9081497
• Log P: -1.5719067
• 摩尔折射率: 94.945 cm^3
• 极化性: 36.136585 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.42
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5