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

• ChemBase编号: 427893
• 分子式: C20H22FN3O2S
• 平均质量: 387.4709832
• 单一同位素质量: 387.14167618
• SMILES: N1(C(=O)CSc2ncccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C20H22FN3O2S/c21-17-8-6-16(7-9-17)20(26)23-12-15-4-3-11-24(13-15)19(25)14-27-18-5-1-2-10-22-18/h1-2,5-10,15H,3-4,11-14H2,(H,23,26)
• InChIKey: VVMACAYQUATVAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.762859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3115177
• LogD (pH = 7.4): 2.3143291
• Log P: 2.3143651
• 摩尔折射率: 105.253 cm^3
• 极化性: 39.81114 Å^3
• 极化表面积: 62.3 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: 2.19
• LOG S: -5.22
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6