6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 582738
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C21H34N4O2/c1-2-22-21(27)18-8-9-20(23-14-18)25-12-11-24(19(16-25)10-13-26)15-17-6-4-3-5-7-17/h8-9,14,17,19,26H,2-7,10-13,15-16H2,1H3,(H,22,27)
• InChIKey: XSPOXFXECUUFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.593716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8188912
• LogD (pH = 7.4): 0.8585643
• Log P: 2.2802267
• 摩尔折射率: 109.9899 cm^3
• 极化性: 41.71408 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.5
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7