8-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 580993
• 分子式: C25H29ClN4
• 平均质量: 420.97756
• 单一同位素质量: 420.20807463
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c4ncccc4ccc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H29ClN4/c26-22-8-2-9-23(17-22)29-13-15-30(16-14-29)24-10-4-12-28(19-24)18-21-6-1-5-20-7-3-11-27-25(20)21/h1-3,5-9,11,17,24H,4,10,12-16,18-19H2
• InChIKey: MFNHSKYNIIABEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 8-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3754579
• LogD (pH = 7.4): 2.921767
• Log P: 4.898791
• 摩尔折射率: 125.1057 cm^3
• 极化性: 49.602108 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 4.54
• LOG S: -4.2
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4