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

• ChemBase编号: 793390
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: N1(C2CCN(Cc3c(F)cccc3)CC2)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccccc1F)NCCc1ccccc1
• InChI: InChI=1S/C26H34FN3O/c27-25-9-5-4-8-23(25)20-29-16-13-24(14-17-29)30-18-11-22(12-19-30)26(31)28-15-10-21-6-2-1-3-7-21/h1-9,22,24H,10-20H2,(H,28,31)
• InChIKey: FYHNGQRERYLJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-(2-fluorobenzyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7390379
• LogD (pH = 7.4): 1.155028
• Log P: 3.587129
• 摩尔折射率: 124.7366 cm^3
• 极化性: 48.159794 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.16
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7