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

• ChemBase编号: 622858
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccn1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O/c1-24(21(26)20-8-4-5-12-23-20)16-17-9-13-25(14-10-17)15-11-18-6-2-3-7-19(18)22/h2-8,12,17H,9-11,13-16H2,1H3
• InChIKey: WVLXNIRBKDJQIF-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-methylpyridine-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyridine-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17004801
• LogD (pH = 7.4): 1.9127641
• Log P: 3.0826592
• 摩尔折射率: 102.254 cm^3
• 极化性: 38.808342 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6