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

• ChemBase编号: 597455
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCc1ccncc1
• InChI: InChI=1S/C25H28N4O2/c30-25(28-16-10-20-8-14-26-15-9-20)21-4-6-23(7-5-21)31-24-11-17-29(18-12-24)19-22-3-1-2-13-27-22/h1-9,13-15,24H,10-12,16-19H2,(H,28,30)
• InChIKey: RPINGZKRIVQYOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52169347
• LogD (pH = 7.4): 2.101449
• Log P: 2.3004315
• 摩尔折射率: 121.0916 cm^3
• 极化性: 46.75607 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8