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

• ChemBase编号: 474224
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(NCc1cc(ccc1)C)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c1-20-5-4-6-21(17-20)18-28-26(30)22-8-10-24(11-9-22)31-25-12-15-29(16-13-25)19-23-7-2-3-14-27-23/h2-11,14,17,25H,12-13,15-16,18-19H2,1H3,(H,28,30)
• InChIKey: XZZPUDOHHIBLPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.080553
• LogD (pH = 7.4): 3.5456676
• Log P: 3.7428641
• 摩尔折射率: 123.5347 cm^3
• 极化性: 47.587837 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: 3.88
• LOG S: -5.76
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7