{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 820848
• 分子式: C25H33FN2O
• 平均质量: 396.5407232
• 单一同位素质量: 396.25769191
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(F)ccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cccc(c1)F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33FN2O/c1-29-13-12-27(17-20-6-4-10-24(26)14-20)18-21-7-5-11-28(19-21)25-15-22-8-2-3-9-23(22)16-25/h2-4,6,8-10,14,21,25H,5,7,11-13,15-19H2,1H3
• InChIKey: OPXLMMNTEGECSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(3-fluorophenyl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(3-fluorobenzyl)-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6902497
• LogD (pH = 7.4): 1.6999454
• Log P: 4.6521225
• 摩尔折射率: 118.3783 cm^3
• 极化性: 45.651268 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.53
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7