N-[2-(3-methylpyridin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 696673
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)NCCc1ncccc1C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCc1ncccc1C
• InChI: InChI=1S/C26H30N4O2/c1-20-5-4-15-28-25(20)11-16-29-26(31)21-7-9-23(10-8-21)32-24-12-17-30(18-13-24)19-22-6-2-3-14-27-22/h2-10,14-15,24H,11-13,16-19H2,1H3,(H,29,31)
• InChIKey: VVTRYGYMHVWCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[2-(3-methyl-2-pyridinyl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.058989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.05006
• LogD (pH = 7.4): 2.644482
• Log P: 2.8436763
• 摩尔折射率: 125.555 cm^3
• 极化性: 48.522697 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: 2.46
• LOG S: -5.51
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8