N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 841690
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H30FN3O3/c1-26(23(28)19-8-9-21(29-2)25-22(19)30-3)16-17-10-13-27(14-11-17)15-12-18-6-4-5-7-20(18)24/h4-9,17H,10-16H2,1-3H3
• InChIKey: JWGQTGLLPXJQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-2,6-dimethoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.657783
• LogD (pH = 7.4): 2.4004865
• Log P: 3.5703814
• 摩尔折射率: 116.1794 cm^3
• 极化性: 43.870716 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.19
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6