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

• ChemBase编号: 839003
• 分子式: C24H30FN3O3S
• 平均质量: 459.5767032
• 单一同位素质量: 459.19919106
• SMILES: N1(C(=O)CSc2ncccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CSc1ccccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H30FN3O3S/c1-27(23(29)16-31-2)21(15-18-6-8-20(25)9-7-18)19-10-13-28(14-11-19)24(30)17-32-22-5-3-4-12-26-22/h3-9,12,19,21H,10-11,13-17H2,1-2H3
• InChIKey: WMZVHVMLSVGQDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.753704
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5382428
• LogD (pH = 7.4): 2.541054
• Log P: 2.54109
• 摩尔折射率: 125.0692 cm^3
• 极化性: 48.08244 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.93
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8