4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 695563
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)NCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H30FN3O2/c25-22-9-6-21(7-10-22)18-27-23(29)11-8-20-13-16-28(17-14-20)24(30)26-15-12-19-4-2-1-3-5-19/h1-7,9-10,20H,8,11-18H2,(H,26,30)(H,27,29)
• InChIKey: IEDJXMFUSKETFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 44.49574 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.756178
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3105178
• LogD (pH = 7.4): 3.310518
• Log P: 3.310518
• 摩尔折射率: 116.3062 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 2
• Log P: 3.64
• LOG S: -6.42