N-[2-(4-fluorophenyl)-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 535539
• 分子式: C23H29FN4O3S
• 平均质量: 460.5647632
• 单一同位素质量: 460.19444003
• SMILES: N1(C(=O)CSc2ncccn2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CSc1ncccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H29FN4O3S/c1-27(21(29)15-31-2)20(14-17-4-6-19(24)7-5-17)18-8-12-28(13-9-18)22(30)16-32-23-25-10-3-11-26-23/h3-7,10-11,18,20H,8-9,12-16H2,1-2H3
• InChIKey: AYSGHUAKZVMURV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.700033
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9195161
• LogD (pH = 7.4): 1.9195797
• Log P: 1.9195806
• 摩尔折射率: 123.5229 cm^3
• 极化性: 47.23325 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.16
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8