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

• ChemBase编号: 830679
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(Cc2c(C)cccc2)CCC(CNC(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(Cc1cccnc1)NCC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H27N3O/c1-17-5-2-3-7-20(17)16-24-11-8-18(9-12-24)15-23-21(25)13-19-6-4-10-22-14-19/h2-7,10,14,18H,8-9,11-13,15-16H2,1H3,(H,23,25)
• InChIKey: YJRULRXRRDPOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.719417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8747039
• LogD (pH = 7.4): 0.6265514
• Log P: 2.5353565
• 摩尔折射率: 101.8505 cm^3
• 极化性: 39.382633 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6