2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 733047
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3c(O)cccc3)CCC2)CC1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C23H31N3O/c1-19-7-2-4-10-22(19)26-15-13-25(14-16-26)21-9-6-12-24(18-21)17-20-8-3-5-11-23(20)27/h2-5,7-8,10-11,21,27H,6,9,12-18H2,1H3
• InChIKey: HRJFUTJVBHPAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-({3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.327531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82504994
• LogD (pH = 7.4): 2.2971058
• Log P: 3.1514595
• 摩尔折射率: 113.4017 cm^3
• 极化性: 43.478035 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.34
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4