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

• ChemBase编号: 677278
• 分子式: C25H33FN2O4
• 平均质量: 444.5389232
• 单一同位素质量: 444.24243577
• SMILES: N1(Cc2cc(c(cc2)F)OC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C25H33FN2O4/c1-30-21-9-8-20(23(14-21)31-2)15-27-25(29)11-7-18-5-4-12-28(16-18)17-19-6-10-22(26)24(13-19)32-3/h6,8-10,13-14,18H,4-5,7,11-12,15-17H2,1-3H3,(H,27,29)
• InChIKey: SHZGRWNKCGPRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9773939
• LogD (pH = 7.4): 2.7476606
• Log P: 3.5097718
• 摩尔折射率: 123.0192 cm^3
• 极化性: 47.55331 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.18
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7