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

• ChemBase编号: 378558
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C2CN(Cc3cc(O)ccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H31N3O2/c1-28-23-9-7-20(8-10-23)25-12-14-26(15-13-25)21-5-3-11-24(18-21)17-19-4-2-6-22(27)16-19/h2,4,6-10,16,21,27H,3,5,11-15,17-18H2,1H3
• InChIKey: ALHRJIVUTDDCJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.539006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45312065
• LogD (pH = 7.4): 2.22635
• Log P: 3.3025851
• 摩尔折射率: 114.8237 cm^3
• 极化性: 44.206238 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: -2.92
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4