N-benzyl-2-(1-ethylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 450760
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N(C(=O)CC1CCN(CC1)CC)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-3-25-14-11-20(12-15-25)16-23(27)26(17-21-9-5-4-6-10-21)18-22-19(2)8-7-13-24-22/h4-10,13,20H,3,11-12,14-18H2,1-2H3
• InChIKey: BKIIPKJQNNWUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(1-ethylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: N-benzyl-2-(1-ethylpiperidin-4-yl)-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: N-benzyl-2-(1-ethyl-4-piperidinyl)-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0061416854
• LogD (pH = 7.4): 1.6203438
• Log P: 3.2752662
• 摩尔折射率: 110.8966 cm^3
• 极化性: 43.073765 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7