3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 318397
• 分子式: C23H28ClFN2O3
• 平均质量: 434.9314232
• 单一同位素质量: 434.17724867
• SMILES: c1(CN2CCC(CCC(=O)Nc3c(cc(cc3)OC)OC)CC2)c(F)cccc1Cl
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H28ClFN2O3/c1-29-17-7-8-21(22(14-17)30-2)26-23(28)9-6-16-10-12-27(13-11-16)15-18-19(24)4-3-5-20(18)25/h3-5,7-8,14,16H,6,9-13,15H2,1-2H3,(H,26,28)
• InChIKey: JWNFHMIIBJUUNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.0990887
• Log P: 4.4866295
• 摩尔折射率: 118.3836 cm^3
• 极化性: 45.075462 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.809387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.439308

Provided by Chembridge

• Log P: 4.52
• LOG S: -4.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1