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

• ChemBase编号: 427344
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1(c(CN(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)ccc1)c1ncccc1
• Canonical SMILES: COCCN(Cc1cccn1c1ccccn1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN4O/c1-32-18-17-30(21-24-8-6-14-31(24)26-10-4-5-13-28-26)19-22-11-15-29(16-12-22)20-23-7-2-3-9-25(23)27/h2-10,13-14,22H,11-12,15-21H2,1H3
• InChIKey: VHUOALACQRTEFW-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-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5256951
• LogD (pH = 7.4): 1.7335105
• Log P: 4.4805536
• 摩尔折射率: 138.5288 cm^3
• 极化性: 49.254772 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.69
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9