3-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 351536
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H28N2O2/c21-11-8-17-14-19(13-15-4-3-7-18(22)12-15)9-10-20(17)16-5-1-2-6-16/h3-4,7,12,16-17,21-22H,1-2,5-6,8-11,13-14H2
• InChIKey: CULAPFJHMNPKFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• 别名: 3-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.68226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0525383
• LogD (pH = 7.4): 0.42393184
• Log P: 1.6633565
• 摩尔折射率: 89.8728 cm^3
• 极化性: 35.247917 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 2.71
• LOG S: -0.77
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5