3-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}piperidin-3-ol

• ChemBase编号: 691785
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: N1(c2cnccc2)CCN(CC2(O)CNCCC2)CC1
• Canonical SMILES: OC1(CCCNC1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C15H24N4O/c20-15(4-2-6-17-12-15)13-18-7-9-19(10-8-18)14-3-1-5-16-11-14/h1,3,5,11,17,20H,2,4,6-10,12-13H2
• InChIKey: LCIOSNBVAOMMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}piperidin-3-ol
• 别名: 3-[(4-pyridin-3-ylpiperazin-1-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.05035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5410852
• LogD (pH = 7.4): -2.4125051
• Log P: 0.04556465
• 摩尔折射率: 80.4973 cm^3
• 极化性: 31.199146 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.57
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3