N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 862859
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: COc1cc(CN(C2CCN(CC2)C)Cc2cccnc2)c(cc1OC)F
• InChI: InChI=1S/C21H28FN3O2/c1-24-9-6-18(7-10-24)25(14-16-5-4-8-23-13-16)15-17-11-20(26-2)21(27-3)12-19(17)22/h4-5,8,11-13,18H,6-7,9-10,14-15H2,1-3H3
• InChIKey: JXBOWCFUJRTRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(2-fluoro-4,5-dimethoxybenzyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4521313
• LogD (pH = 7.4): 0.6093307
• Log P: 2.2756088
• 摩尔折射率: 105.6503 cm^3
• 极化性: 40.760498 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.06
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7