N-[(4-fluorophenyl)methyl]-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 539027
• 分子式: C22H26FN3O2S
• 平均质量: 415.5241432
• 单一同位素质量: 415.17297631
• SMILES: N1(C(=O)CSc2ncccc2)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C22H26FN3O2S/c23-19-7-4-18(5-8-19)15-25-20(27)9-6-17-10-13-26(14-11-17)22(28)16-29-21-3-1-2-12-24-21/h1-5,7-8,12,17H,6,9-11,13-16H2,(H,25,27)
• InChIKey: LGKFVNQILSCZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.86728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7726488
• LogD (pH = 7.4): 2.7754602
• Log P: 2.7754962
• 摩尔折射率: 113.9272 cm^3
• 极化性: 43.69438 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8