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

• ChemBase编号: 522745
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: N1(C(=O)c2nccnc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cnccn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H21N5O3/c28-21(16-5-4-12-27(15-16)22(29)19-14-24-10-11-25-19)26-18-7-1-2-8-20(18)30-17-6-3-9-23-13-17/h1-3,6-11,13-14,16H,4-5,12,15H2,(H,26,28)
• InChIKey: SKHPZQMEDXJVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazine-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(pyrazine-2-carbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• 别名: 1-(pyrazin-2-ylcarbonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1211938
• LogD (pH = 7.4): 1.1670469
• Log P: 1.1676785
• 摩尔折射率: 110.8331 cm^3
• 极化性: 41.938103 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.58
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5