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

• ChemBase编号: 439995
• 分子式: C22H28FN3OS
• 平均质量: 401.5406232
• 单一同位素质量: 401.19371175
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)CSc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C22H28FN3OS/c1-25(22(27)17-28-21-6-11-24-12-7-21)16-19-9-14-26(15-10-19)13-8-18-2-4-20(23)5-3-18/h2-7,11-12,19H,8-10,13-17H2,1H3
• InChIKey: XAMNLKDTWJCFAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.88
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.44032997
• LogD (pH = 7.4): 1.278224
• Log P: 2.8340926
• 摩尔折射率: 114.3609 cm^3
• 极化性: 43.90521 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: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8