1-(pyridin-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 676650
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c28-23(18-10-14-27(15-11-18)17-20-4-1-2-13-25-20)26-19-6-8-21(9-7-19)29-22-5-3-12-24-16-22/h1-9,12-13,16,18H,10-11,14-15,17H2,(H,26,28)
• InChIKey: SOSGWFNZGGLMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-pyridinylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.431654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50947404
• LogD (pH = 7.4): 2.2015214
• Log P: 2.5684693
• 摩尔折射率: 112.6647 cm^3
• 极化性: 43.337845 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6