2-[1-cyclopentyl-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 699151
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H29N3O/c25-13-9-20-16-23(11-12-24(20)19-5-1-2-6-19)15-17-7-8-21-18(14-17)4-3-10-22-21/h3-4,7-8,10,14,19-20,25H,1-2,5-6,9,11-13,15-16H2
• InChIKey: AQKZRNRUTBAAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(6-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63221323
• LogD (pH = 7.4): 0.85381305
• Log P: 2.7037435
• 摩尔折射率: 101.8132 cm^3
• 极化性: 41.31733 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -1.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5