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

• ChemBase编号: 713367
• 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(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H32FN3O2/c1-27-13-9-23-21(26)18-5-3-10-25(16-18)20-7-11-24(12-8-20)15-17-4-2-6-19(22)14-17/h2,4,6,14,18,20H,3,5,7-13,15-16H2,1H3,(H,23,26)
• InChIKey: IFGIVLKYULQWGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.876915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8168728
• LogD (pH = 7.4): -1.0370353
• Log P: 1.6829267
• 摩尔折射率: 106.2585 cm^3
• 极化性: 41.100502 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