N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 427617
• 分子式: C17H22FN5OS
• 平均质量: 363.4528832
• 单一同位素质量: 363.15290957
• SMILES: n1(c(nnc1)SCC(=O)NC1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CSc1nncn1C
• InChI: InChI=1S/C17H22FN5OS/c1-22-12-19-21-17(22)25-11-16(24)20-14-6-4-8-23(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,12,14H,4,6,8-11H2,1H3,(H,20,24)
• InChIKey: MFKDDCNWITYIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.469808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.069192946
• LogD (pH = 7.4): 1.2406154
• Log P: 1.3652344
• 摩尔折射率: 99.3683 cm^3
• 极化性: 37.11877 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6