4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 794506
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3cc(c(c(c3)OC)O)OC)CCC2)CC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCN(CC2)c2cccc(c2)Cl)cc(c1O)OC
• InChI: InChI=1S/C24H32ClN3O3/c1-30-22-13-18(14-23(31-2)24(22)29)16-26-8-4-7-21(17-26)28-11-9-27(10-12-28)20-6-3-5-19(25)15-20/h3,5-6,13-15,21,29H,4,7-12,16-17H2,1-2H3
• InChIKey: HIOZOSYIYYXXSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.452422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.095384
• LogD (pH = 7.4): 2.8791108
• Log P: 3.7803946
• 摩尔折射率: 126.0917 cm^3
• 极化性: 48.576714 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: 3.76
• LOG S: -3.76
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4