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

• ChemBase编号: 350930
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(NC(Cc1ncccc1C)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O2/c1-20-6-5-15-29-26(20)18-21(2)30-27(32)22-8-10-24(11-9-22)33-25-12-16-31(17-13-25)19-23-7-3-4-14-28-23/h3-11,14-15,21,25H,12-13,16-19H2,1-2H3,(H,30,32)
• InChIKey: HIGLNQAHUCCQIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.155398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4686257
• LogD (pH = 7.4): 3.0611267
• Log P: 3.2602513
• 摩尔折射率: 129.9738 cm^3
• 极化性: 50.36621 Å^3

Provided by Chembridge

• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.45