6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 648167
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(c2nc(C#N)ccc2)CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H28N4O/c20-13-17-7-4-8-19(21-17)23-11-10-22(18(15-23)9-12-24)14-16-5-2-1-3-6-16/h4,7-8,16,18,24H,1-3,5-6,9-12,14-15H2
• InChIKey: NMFMUNUWVXWZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.028745476
• LogD (pH = 7.4): 1.6273272
• Log P: 3.091049
• 摩尔折射率: 96.6158 cm^3
• 极化性: 37.034927 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.16
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5