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

• ChemBase编号: 692336
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccn1)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c28-23(22-8-2-4-15-27(22)17-19-6-1-3-14-25-19)26-18-9-11-20(12-10-18)29-21-7-5-13-24-16-21/h1,3,5-7,9-14,16,22H,2,4,8,15,17H2,(H,26,28)
• InChIKey: KFKDYXPRTGSSPQ-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-2-carboxamide
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-pyridinylmethyl)-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.690784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.247668
• LogD (pH = 7.4): 3.0109954
• Log P: 3.0356643
• 摩尔折射率: 112.2547 cm^3
• 极化性: 43.33771 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: 3.23
• LOG S: -3.97
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6