N-[(5-methylpyrazin-2-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 560369
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: C(=O)(NCc1ncc(nc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H27N5O2/c1-18-14-27-21(15-26-18)16-28-24(30)19-5-7-22(8-6-19)31-23-9-12-29(13-10-23)17-20-4-2-3-11-25-20/h2-8,11,14-15,23H,9-10,12-13,16-17H2,1H3,(H,28,30)
• InChIKey: UASCOOCJBWAHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 极化性: 45.78052 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.854418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65534383
• LogD (pH = 7.4): 0.8097594
• Log P: 1.0069399
• 摩尔折射率: 118.249 cm^3

Provided by Chembridge

• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.75