2-{4-[(4-ethynylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 449360
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(CN(CC1)Cc1ccc(C#C)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C21H31N3O/c1-3-18-4-6-19(7-5-18)16-23-13-14-24(21(17-23)10-15-25)20-8-11-22(2)12-9-20/h1,4-7,20-21,25H,8-17H2,2H3
• InChIKey: FOKBJQBBPAHVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethynylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethynylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethynylbenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.152786
• LogD (pH = 7.4): -0.9780892
• Log P: 1.3690283
• 摩尔折射率: 102.1021 cm^3
• 极化性: 40.61151 Å^3
• 极化表面积: 29.95 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: 2.33
• LOG S: -0.84
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6