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

• ChemBase编号: 829847
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(C(=O)NCc2c(C)cccc2)c(OC2CCN(Cc3ncccc3)CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCc1ccccc1C
• InChI: InChI=1S/C26H29N3O2/c1-20-8-2-3-9-21(20)18-28-26(30)24-11-4-5-12-25(24)31-23-13-16-29(17-14-23)19-22-10-6-7-15-27-22/h2-12,15,23H,13-14,16-19H2,1H3,(H,28,30)
• InChIKey: VEAQBVVXEORGRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1338828
• LogD (pH = 7.4): 3.5650508
• Log P: 3.7428641
• 摩尔折射率: 123.5347 cm^3
• 极化性: 47.590836 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7