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

• ChemBase编号: 636544
• 分子式: C22H28ClN3O
• 平均质量: 385.93022
• 单一同位素质量: 385.19209021
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c(O)cccc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C22H28ClN3O/c23-19-6-3-7-20(15-19)25-11-13-26(14-12-25)21-8-4-10-24(17-21)16-18-5-1-2-9-22(18)27/h1-3,5-7,9,15,21,27H,4,8,10-14,16-17H2
• InChIKey: AGSSPYZOABCNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.324984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9395994
• LogD (pH = 7.4): 2.3911338
• Log P: 3.2432644
• 摩尔折射率: 113.1653 cm^3
• 极化性: 43.5421 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: 4.08
• LOG S: -3.84
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4