2-[1-(cyclohexylmethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 620840
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C(CN(Cc2nc(ccc2)C)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H33N3O/c1-17-6-5-9-19(21-17)15-22-11-12-23(20(16-22)10-13-24)14-18-7-3-2-4-8-18/h5-6,9,18,20,24H,2-4,7-8,10-16H2,1H3
• InChIKey: FRKYZXMWWDODMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0602326
• LogD (pH = 7.4): 0.44938156
• Log P: 2.30084
• 摩尔折射率: 99.1361 cm^3
• 极化性: 39.204323 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -2.71
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6