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

• ChemBase编号: 554130
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: N1(C2CN(Cc3c4ncccc4ccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H32N4O/c1-31-25-11-9-23(10-12-25)29-15-17-30(18-16-29)24-8-4-14-28(20-24)19-22-6-2-5-21-7-3-13-27-26(21)22/h2-3,5-7,9-13,24H,4,8,14-20H2,1H3
• InChIKey: AMNZMWZWZXZYHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.5937558
• LogD (pH = 7.4): 2.1535442
• Log P: 4.137075
• 摩尔折射率: 126.7641 cm^3
• 极化性: 50.281837 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 3.67
• LOG S: -3.19
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4