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

• ChemBase编号: 518355
• 分子式: C22H28FN3OS
• 平均质量: 401.5406232
• 单一同位素质量: 401.19371175
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CSc1ccncc1
• Canonical SMILES: CN(C(=O)CSc1ccncc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H28FN3OS/c1-25(22(27)17-28-20-8-11-24-12-9-20)15-18-5-4-13-26(16-18)14-10-19-6-2-3-7-21(19)23/h2-3,6-9,11-12,18H,4-5,10,13-17H2,1H3
• InChIKey: JNEZHKRPGKZHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.879536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21534511
• LogD (pH = 7.4): 1.6046072
• Log P: 2.8756492
• 摩尔折射率: 114.2621 cm^3
• 极化性: 43.906963 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.52
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8