N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 313335
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2nc3c([nH]2)cc(cc3)F)C)ccc1OC
• InChI: InChI=1S/C24H31FN4O2/c1-28(12-10-17-6-9-22(30-2)23(13-17)31-3)19-5-4-11-29(15-19)16-24-26-20-8-7-18(25)14-21(20)27-24/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3,(H,26,27)
• InChIKey: WWUCODVWONVCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 11.093147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04258465
• LogD (pH = 7.4): 1.4535675
• Log P: 3.4342966
• 摩尔折射率: 120.5789 cm^3
• 极化性: 47.744236 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8
• 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: -3.37
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6