({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 615253
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: N1(Cc2c(F)cccc2)CCC(CN(Cc2cnccc2)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H30FN3O/c1-27-14-13-26(17-20-5-4-10-24-15-20)16-19-8-11-25(12-9-19)18-21-6-2-3-7-22(21)23/h2-7,10,15,19H,8-9,11-14,16-18H2,1H3
• InChIKey: DYKMCLASRBDQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8840804
• LogD (pH = 7.4): 0.49905473
• Log P: 3.0045767
• 摩尔折射率: 108.5854 cm^3
• 极化性: 41.941868 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -1.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8