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

• ChemBase编号: 324706
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(O)ccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H31N3O2/c1-28-23-10-3-2-9-22(23)26-14-12-25(13-15-26)20-7-5-11-24(18-20)17-19-6-4-8-21(27)16-19/h2-4,6,8-10,16,20,27H,5,7,11-15,17-18H2,1H3
• InChIKey: NMAXAULVVUDLLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54576176
• LogD (pH = 7.4): 2.3154876
• Log P: 3.3365953
• 摩尔折射率: 114.8237 cm^3
• 极化性: 44.20844 Å^3
• 极化表面积: 39.18 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: 3.12
• LOG S: -2.99
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4