2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 780712
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(N2CC(N(CC2)C2CCCC2)CCO)nc2c(cc1C#N)CCCC2
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C21H30N4O/c22-14-17-13-16-5-1-4-8-20(16)23-21(17)24-10-11-25(18-6-2-3-7-18)19(15-24)9-12-26/h13,18-19,26H,1-12,15H2
• InChIKey: NFGOUZJULGFVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5557129
• LogD (pH = 7.4): 2.3279288
• Log P: 3.2717874
• 摩尔折射率: 104.7144 cm^3
• 极化性: 39.829372 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.0
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4