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

• ChemBase编号: 380336
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)Cc1c(C)cccc1
• Canonical SMILES: CCN(C(=O)Cc1ccccc1C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H37N3O/c1-4-25(23(27)17-21-8-6-5-7-19(21)2)18-20-9-15-26(16-10-20)22-11-13-24(3)14-12-22/h5-8,20,22H,4,9-18H2,1-3H3
• InChIKey: YIZPAGNZJFZQJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4489202
• LogD (pH = 7.4): -0.12248033
• Log P: 2.635846
• 摩尔折射率: 114.4912 cm^3
• 极化性: 44.388073 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: 2.25
• LOG S: -2.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5