{1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 488938
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C2CN(Cc3cnccc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O/c21-14-15-5-9-20(10-6-15)17-4-2-8-19(13-17)12-16-3-1-7-18-11-16/h1,3,7,11,15,17,21H,2,4-6,8-10,12-14H2
• InChIKey: DXFLTAOKRCOCQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(pyridin-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(3-pyridinylmethyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.6075041
• LogD (pH = 7.4): -1.1369165
• Log P: 0.9598396
• 摩尔折射率: 86.2164 cm^3
• 极化性: 33.747517 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.46719
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.66
• LOG S: -1.06
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4