({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 613475
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: n1(c(CN(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN5O/c1-32-17-16-30(20-23-7-4-13-31(23)25-27-11-5-12-28-25)18-21-9-14-29(15-10-21)19-22-6-2-3-8-24(22)26/h2-8,11-13,21H,9-10,14-20H2,1H3
• InChIKey: HNVWCHNNXGQRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1302946
• LogD (pH = 7.4): 1.1421049
• Log P: 3.8590443
• 摩尔折射率: 136.9825 cm^3
• 极化性: 48.367786 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.26
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9