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

• ChemBase编号: 783372
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: N1(Cc2c(cc(cc2)F)OC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C24H33FN2O3/c1-26(13-11-18-7-10-22(28-2)24(14-18)30-4)21-6-5-12-27(17-21)16-19-8-9-20(25)15-23(19)29-3/h7-10,14-15,21H,5-6,11-13,16-17H2,1-4H3
• InChIKey: MXZHMJXBRQHIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6319141
• LogD (pH = 7.4): 1.9293666
• Log P: 4.081674
• 摩尔折射率: 118.8046 cm^3
• 极化性: 45.943195 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 4.82
• LOG S: -2.69
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6