1-{2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 583305
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2CCN(CC2)CCc2ccccc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O/c26-18-8-11-25(16-18)19-6-9-21-20(22-19)24-14-12-23(13-15-24)10-7-17-4-2-1-3-5-17/h1-6,9,18,26H,7-8,10-16H2
• InChIKey: GVPBLTWKPXNACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.023823837
• LogD (pH = 7.4): 2.081476
• Log P: 2.6574204
• 摩尔折射率: 106.1156 cm^3
• 极化性: 39.433952 Å^3
• 极化表面积: 55.73 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: 1.83
• LOG S: -2.33
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5