{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 822529
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1nc2c([nH]1)cc(cc2)F)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33FN4O/c1-32-12-11-30(18-26-28-24-9-8-22(27)15-25(24)29-26)16-19-5-4-10-31(17-19)23-13-20-6-2-3-7-21(20)14-23/h2-3,6-9,15,19,23H,4-5,10-14,16-18H2,1H3,(H,28,29)
• InChIKey: JSZRNQBPFICSCF-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}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• Acid pKa: 11.122543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33703265
• LogD (pH = 7.4): 1.3479099
• Log P: 3.7405353
• 摩尔折射率: 126.6158 cm^3
• 极化性: 49.97032 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -3.99
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7