N-ethyl-1-[(4-fluoro-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 561317
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: N1(Cc2c(cc(cc2)F)OC)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1OC)F)Cc1ccncc1
• InChI: InChI=1S/C21H28FN3O/c1-3-25(14-17-8-10-23-11-9-17)20-5-4-12-24(16-20)15-18-6-7-19(22)13-21(18)26-2/h6-11,13,20H,3-5,12,14-16H2,1-2H3
• InChIKey: VQAQCDYBZKVNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(4-fluoro-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-[(4-fluoro-2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(4-fluoro-2-methoxybenzyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.08883253
• LogD (pH = 7.4): 1.4578781
• Log P: 3.247491
• 摩尔折射率: 103.7149 cm^3
• 极化性: 40.08225 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -1.79
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5