2-methoxy-5-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 758620
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(c(cc3)OC)O)CCC2)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-29-23-8-4-3-7-21(23)27-14-12-26(13-15-27)20-6-5-11-25(18-20)17-19-9-10-24(30-2)22(28)16-19/h3-4,7-10,16,20,28H,5-6,11-15,17-18H2,1-2H3
• InChIKey: VIPLJIXTOPZJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-5-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.876999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5458036
• LogD (pH = 7.4): 2.3517382
• Log P: 3.331031
• 摩尔折射率: 121.2869 cm^3
• 极化性: 46.71579 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.86
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4