1-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 587247
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(ncc(CN2CCC(N3CCC(CC3)O)CC2)cn1)N1CCCCC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-19-6-12-24(13-7-19)18-4-10-23(11-5-18)16-17-14-21-20(22-15-17)25-8-2-1-3-9-25/h14-15,18-19,26H,1-13,16H2
• InChIKey: QBIIPDXCINYPFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0994322
• LogD (pH = 7.4): -1.3358835
• Log P: 0.97319394
• 摩尔折射率: 106.957 cm^3
• 极化性: 40.625454 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4