1-(piperidin-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide

• ChemBase编号: 758828
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: C(=O)(C1(N2CCCCC2)CCCCC1)NC1CN(c2nccnc2)CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C21H33N5O/c27-20(21(9-3-1-4-10-21)26-14-5-2-6-15-26)24-18-8-7-13-25(17-18)19-16-22-11-12-23-19/h11-12,16,18H,1-10,13-15,17H2,(H,24,27)
• InChIKey: DIEUPVZPRRZWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-(piperidin-1-yl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]cyclohexane-1-carboxamide
• 别名: 1-piperidin-1-yl-N-(1-pyrazin-2-ylpiperidin-3-yl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1628475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65247416
• LogD (pH = 7.4): 0.9834309
• Log P: 2.497112
• 摩尔折射率: 107.7161 cm^3
• 极化性: 41.530285 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4