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

• ChemBase编号: 824220
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(c2c(F)cccc2)CC(CNC(=O)C2CCN(C(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C20H28FN3O3/c1-27-14-19(25)23-10-7-16(8-11-23)20(26)22-12-15-6-9-24(13-15)18-5-3-2-4-17(18)21/h2-5,15-16H,6-14H2,1H3,(H,22,26)
• InChIKey: APFBNUNCIZUOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.169123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8509818
• LogD (pH = 7.4): 0.85100317
• Log P: 0.85100347
• 摩尔折射率: 102.0977 cm^3
• 极化性: 38.613167 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6