N-(3,5-dimethoxyphenyl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 822052
• 分子式: C24H31FN2O4
• 平均质量: 430.5123432
• 单一同位素质量: 430.2267857
• SMILES: N1(Cc2cc(c(cc2)F)OC)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccc(c(c2)OC)F)cc(c1)OC
• InChI: InChI=1S/C24H31FN2O4/c1-29-20-12-19(13-21(14-20)30-2)26-24(28)9-7-17-5-4-10-27(15-17)16-18-6-8-22(25)23(11-18)31-3/h6,8,11-14,17H,4-5,7,9-10,15-16H2,1-3H3,(H,26,28)
• InChIKey: MSRNULIQIBVDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.436078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2704895
• LogD (pH = 7.4): 3.0407557
• Log P: 3.8028672
• 摩尔折射率: 119.965 cm^3
• 极化性: 45.70746 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.78
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6