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

• ChemBase编号: 671788
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-27-14-10-23-21(26)18-3-2-11-25(16-18)20-8-12-24(13-9-20)15-17-4-6-19(22)7-5-17/h4-7,18,20H,2-3,8-16H2,1H3,(H,23,26)
• InChIKey: PCNKIROFRJXIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(4-fluorobenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.899608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8343782
• LogD (pH = 7.4): -1.055357
• Log P: 1.6829267
• 摩尔折射率: 106.2585 cm^3
• 极化性: 41.100517 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7