8-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 481537
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C2CN(Cc3c4ncccc4ccc3)CCC2)CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C1CN(CC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H32N4O2/c1-4-22-6-2-10-28-27(22)23(5-1)18-30-11-3-7-24(19-30)31-14-12-29(13-15-31)17-21-8-9-25-26(16-21)33-20-32-25/h1-2,4-6,8-10,16,24H,3,7,11-15,17-20H2
• InChIKey: ZMPAYUWWKLNPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-({3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 8-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.073588
• LogD (pH = 7.4): 1.6079452
• Log P: 3.7513325
• 摩尔折射率: 130.1819 cm^3
• 极化性: 52.422592 Å^3
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -1.25
• 极化表面积: 41.07 Å^2
• 可自由旋转的化学键: 5