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

• ChemBase编号: 614292
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccnc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c28-23(19-7-5-13-27(17-19)16-18-6-3-11-24-14-18)26-21-9-1-2-10-22(21)29-20-8-4-12-25-15-20/h1-4,6,8-12,14-15,19H,5,7,13,16-17H2,(H,26,28)
• InChIKey: DPDATRJYOZEEKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17352876
• LogD (pH = 7.4): 1.6399455
• Log P: 2.642905
• 摩尔折射率: 113.0329 cm^3
• 极化性: 43.33893 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: 2.32
• LOG S: -3.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6