2-[1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 481076
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1(C(CN(Cc2c3c(ccc2)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H30N2O/c25-15-12-21-17-23(13-14-24(21)20-9-2-3-10-20)16-19-8-5-7-18-6-1-4-11-22(18)19/h1,4-8,11,20-21,25H,2-3,9-10,12-17H2
• InChIKey: BQSBDVCJPUOWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(1-naphthylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16703033
• LogD (pH = 7.4): 1.5189791
• Log P: 3.5355656
• 摩尔折射率: 104.3421 cm^3
• 极化性: 42.24833 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -2.33
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5