N-ethyl-3-(4-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 379380
• 分子式: C27H36FN3O
• 平均质量: 437.5926432
• 单一同位素质量: 437.28424101
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(cc1)F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C27H36FN3O/c1-3-30(20-21-11-17-31(18-12-21)26-13-15-29(2)16-14-26)27(32)24-6-4-5-23(19-24)22-7-9-25(28)10-8-22/h4-10,19,21,26H,3,11-18,20H2,1-2H3
• InChIKey: LQGANQABHXYDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-ethyl-3-(4-fluorophenyl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}benzamide
• 别名: N-ethyl-4'-fluoro-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1525798
• LogD (pH = 7.4): 1.1738603
• Log P: 3.9321866
• 摩尔折射率: 130.7512 cm^3
• 极化性: 51.155853 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: 3.49
• LOG S: -4.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5