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

• ChemBase编号: 466878
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: o1c(nnc1C)SCC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)CSc1nnc(o1)C
• InChI: InChI=1S/C18H23FN4O2S/c1-13-20-21-18(25-13)26-12-17(24)22(2)15-7-5-9-23(11-15)10-14-6-3-4-8-16(14)19/h3-4,6,8,15H,5,7,9-12H2,1-2H3
• InChIKey: WKIPBUZTWPDLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.700369
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07103902
• LogD (pH = 7.4): 1.3672693
• Log P: 1.5486605
• 摩尔折射率: 101.5636 cm^3
• 极化性: 38.169678 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.71
• LOG S: -2.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6