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

• ChemBase编号: 382366
• 分子式: C24H30ClFN2O3
• 平均质量: 448.9580032
• 单一同位素质量: 448.19289873
• SMILES: c1(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(F)cccc1Cl
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H30ClFN2O3/c1-30-19-10-9-18(23(13-19)31-2)14-27-24(29)11-8-17-5-4-12-28(15-17)16-20-21(25)6-3-7-22(20)26/h3,6-7,9-10,13,17H,4-5,8,11-12,14-16H2,1-2H3,(H,27,29)
• InChIKey: HVGBFOYCLJXOKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.363383
• LogD (pH = 7.4): 3.9635794
• Log P: 4.2714877
• 摩尔折射率: 121.3608 cm^3
• 极化性: 46.918964 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7