N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 518262
• 分子式: C20H27FN4OS2
• 平均质量: 422.5829832
• 单一同位素质量: 422.16103172
• SMILES: s1c(nnc1C)SCC(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C20H27FN4OS2/c1-15-22-23-20(28-15)27-14-19(26)24(2)12-17-4-3-10-25(13-17)11-9-16-5-7-18(21)8-6-16/h5-8,17H,3-4,9-14H2,1-2H3
• InChIKey: GBSCSQFFUIHVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 18.79003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53448427
• LogD (pH = 7.4): 1.0501376
• Log P: 2.6756825
• 摩尔折射率: 115.6642 cm^3
• 极化性: 43.55247 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8