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

• ChemBase编号: 834184
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)Cc1ccncc1
• Canonical SMILES: CN(C(=O)Cc1ccncc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H28FN3O/c1-25(22(27)16-18-6-11-24-12-7-18)17-19-8-13-26(14-9-19)15-10-20-4-2-3-5-21(20)23/h2-7,11-12,19H,8-10,13-17H2,1H3
• InChIKey: RIGHBYXVXZUDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3489449
• LogD (pH = 7.4): 1.505395
• Log P: 2.6769743
• 摩尔折射率: 106.6774 cm^3
• 极化性: 40.857285 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7