1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 502506
• 分子式: C26H34FN3O
• 平均质量: 423.5660632
• 单一同位素质量: 423.26859094
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1F)NCCc1ccccc1
• InChI: InChI=1S/C26H34FN3O/c27-25-11-5-4-9-22(25)19-29-17-13-24(14-18-29)30-16-6-10-23(20-30)26(31)28-15-12-21-7-2-1-3-8-21/h1-5,7-9,11,23-24H,6,10,12-20H2,(H,28,31)
• InChIKey: SJBCSPYSNIUPRR-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-3-carboxamide
• IUPAC传统名: 1-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(2-fluorobenzyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.985944
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6143099
• LogD (pH = 7.4): 1.0703675
• Log P: 3.7430365
• 摩尔折射率: 124.5826 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: 3.84
• LOG S: -5.57
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7