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

• ChemBase编号: 482808
• 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(Cc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccncc1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c28-23(19-9-14-27(15-10-19)17-18-7-12-24-13-8-18)26-20-3-5-21(6-4-20)29-22-2-1-11-25-16-22/h1-8,11-13,16,19H,9-10,14-15,17H2,(H,26,28)
• InChIKey: NBORXPYLYALTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)phenyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4-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): -0.3524831
• LogD (pH = 7.4): 1.4609835
• Log P: 2.4869974
• 摩尔折射率: 113.1869 cm^3
• 极化性: 43.33674 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: -3.54
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6