N-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 596987
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(CN(Cc2ccc(NC(=O)C)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C22H35N3O2/c1-18(27)23-21-9-7-20(8-10-21)15-24-12-13-25(22(17-24)11-14-26)16-19-5-3-2-4-6-19/h7-10,19,22,26H,2-6,11-17H2,1H3,(H,23,27)
• InChIKey: JDINQMHROWMHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.343461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8239383
• LogD (pH = 7.4): 0.5153497
• Log P: 2.5433805
• 摩尔折射率: 112.0867 cm^3
• 极化性: 43.206463 Å^3
• 极化表面积: 55.81 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: 3.66
• LOG S: -2.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7