N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5-phenylpentanamide

• ChemBase编号: 427787
• 分子式: C25H41N3O
• 平均质量: 399.61254
• 单一同位素质量: 399.32496295
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCCCc2ccccc2)CC)CC1
• Canonical SMILES: CCN(C(=O)CCCCc1ccccc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H41N3O/c1-3-27(25(29)12-8-7-11-22-9-5-4-6-10-22)21-23-13-19-28(20-14-23)24-15-17-26(2)18-16-24/h4-6,9-10,23-24H,3,7-8,11-21H2,1-2H3
• InChIKey: ZOIYERAETUBWJX-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}-5-phenylpentanamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-5-phenylpentanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-5-phenylpentanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.628636
• LogD (pH = 7.4): 0.6978043
• Log P: 3.4561305
• 摩尔折射率: 123.253 cm^3
• 极化性: 48.082104 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8