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

• ChemBase编号: 466536
• 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(Cc3ccc(cc3)O)CCC2)CC1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O/c1-19-5-2-3-7-23(19)26-15-13-25(14-16-26)21-6-4-12-24(18-21)17-20-8-10-22(27)11-9-20/h2-3,5,7-11,21,27H,4,6,12-18H2,1H3
• InChIKey: MMMJRGAVMJKWDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.625057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.994124
• LogD (pH = 7.4): 2.7259007
• Log P: 3.9176755
• 摩尔折射率: 113.4017 cm^3
• 极化性: 43.477783 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: 3.6
• LOG S: -3.3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4