3-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)phenol

• ChemBase编号: 415908
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncc(CN2CCN(c3cc(O)ccc3)CC2)cn1)N1CCCCC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-19-6-4-5-18(13-19)24-11-9-23(10-12-24)16-17-14-21-20(22-15-17)25-7-2-1-3-8-25/h4-6,13-15,26H,1-3,7-12,16H2
• InChIKey: WMPVCDXXIMJKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)phenol
• IUPAC传统名: 3-(4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)phenol
• 别名: 3-{4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperazin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.769715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6226567
• LogD (pH = 7.4): 2.9349697
• Log P: 3.0630026
• 摩尔折射率: 106.3111 cm^3
• 极化性: 39.49749 Å^3
• 极化表面积: 55.73 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: 2.39
• LOG S: -2.81
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4