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

• ChemBase编号: 692119
• 分子式: C24H30ClFN2O3
• 平均质量: 448.9580032
• 单一同位素质量: 448.19289873
• SMILES: N1(Cc2cc(c(cc2)Cl)F)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C24H30ClFN2O3/c1-30-20-8-7-19(23(13-20)31-2)14-27-24(29)10-6-17-4-3-11-28(15-17)16-18-5-9-21(25)22(26)12-18/h5,7-9,12-13,17H,3-4,6,10-11,14-16H2,1-2H3,(H,27,29)
• InChIKey: HDMJGXRXDJGOQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2074213
• LogD (pH = 7.4): 3.8735285
• Log P: 4.2714877
• 摩尔折射率: 121.3608 cm^3
• 极化性: 46.93775 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: -4.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7