N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 405100
• 分子式: C21H27FN4OS
• 平均质量: 402.5286832
• 单一同位素质量: 402.18896072
• SMILES: c1(ncccn1)SCC(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CSc1ncccn1)C
• InChI: InChI=1S/C21H27FN4OS/c1-25(20(27)16-28-21-23-10-3-11-24-21)14-18-4-2-12-26(15-18)13-9-17-5-7-19(22)8-6-17/h3,5-8,10-11,18H,2,4,9,12-16H2,1H3
• InChIKey: DRQOBFNQJPOYKV-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-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.764528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36163154
• LogD (pH = 7.4): 1.2230517
• Log P: 2.8485975
• 摩尔折射率: 113.0293 cm^3
• 极化性: 43.054775 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: 2.62
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8