N-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 348546
• 分子式: C25H34FN3O
• 平均质量: 411.5553632
• 单一同位素质量: 411.26859094
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1ccc(cc1)NC(=O)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H34FN3O/c1-3-28(17-22-9-11-25(12-10-22)27-20(2)30)18-23-7-5-14-29(19-23)15-13-21-6-4-8-24(26)16-21/h4,6,8-12,16,23H,3,5,7,13-15,17-19H2,1-2H3,(H,27,30)
• InChIKey: FNLXGVMLYWPOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0715754
• LogD (pH = 7.4): 1.4215705
• Log P: 4.1939607
• 摩尔折射率: 123.9666 cm^3
• 极化性: 46.957767 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 4.27
• LOG S: -4.33
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8