N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 653054
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(Cc2c(F)cccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2ccccc2F)C)ccc1OC
• InChI: InChI=1S/C23H31FN2O2/c1-25(14-12-18-10-11-22(27-2)23(15-18)28-3)20-8-6-13-26(17-20)16-19-7-4-5-9-21(19)24/h4-5,7,9-11,15,20H,6,8,12-14,16-17H2,1-3H3
• InChIKey: NLHPMQBVELRGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.737592
• LogD (pH = 7.4): 2.0737631
• Log P: 4.2393456
• 摩尔折射率: 112.3414 cm^3
• 极化性: 43.42601 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -2.96
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6