N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 547703
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C21H26FN3O/c1-24(21(26)19-8-4-11-23-14-19)15-17-6-5-12-25(16-17)13-10-18-7-2-3-9-20(18)22/h2-4,7-9,11,14,17H,5-6,10,12-13,15-16H2,1H3
• InChIKey: GGYFVNZLYAIPAC-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-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22165452
• LogD (pH = 7.4): 1.5134197
• Log P: 2.7383657
• 摩尔折射率: 102.5272 cm^3
• 极化性: 38.803387 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: -3.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6