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

• ChemBase编号: 750570
• 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(Cc2c(F)cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H32FN3O2/c1-27-14-10-23-21(26)18-6-4-11-25(16-18)19-8-12-24(13-9-19)15-17-5-2-3-7-20(17)22/h2-3,5,7,18-19H,4,6,8-16H2,1H3,(H,23,26)
• InChIKey: ATWHDCDGXOUBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.834445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6744196
• LogD (pH = 7.4): -0.98974204
• Log P: 1.6829267
• 摩尔折射率: 106.2585 cm^3
• 极化性: 41.100372 Å^3

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.51