N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(naphthalen-1-yl)acetamide

• ChemBase编号: 558797
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN(C(=O)Cc1cccc2c1cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H37N3O/c1-3-28(26(30)19-23-9-6-8-22-7-4-5-10-25(22)23)20-21-11-17-29(18-12-21)24-13-15-27(2)16-14-24/h4-10,21,24H,3,11-20H2,1-2H3
• InChIKey: UDWKAKIGMXKREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(naphthalen-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-(naphthalen-1-yl)acetamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-(1-naphthyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9728649
• LogD (pH = 7.4): 0.35357505
• Log P: 3.1119013
• 摩尔折射率: 125.9002 cm^3
• 极化性: 50.190742 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.97
• LOG S: -2.85
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5