1-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 364365
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C2CCN(Cc3c(O)cccc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1O)NCc1cccnc1
• InChI: InChI=1S/C24H32N4O2/c29-23-6-2-1-5-21(23)18-27-12-9-22(10-13-27)28-14-7-20(8-15-28)24(30)26-17-19-4-3-11-25-16-19/h1-6,11,16,20,22,29H,7-10,12-15,17-18H2,(H,26,30)
• InChIKey: DFIQURAKZXSZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2-hydroxybenzyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.576715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8249106
• LogD (pH = 7.4): -1.0086474
• Log P: 0.30766037
• 摩尔折射率: 119.5892 cm^3
• 极化性: 46.37031 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.65
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6