[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 433429
• 分子式: C24H35FN4O
• 平均质量: 414.5593032
• 单一同位素质量: 414.27948998
• SMILES: c1(n(ccn1)CC)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCn1ccnc1CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H35FN4O/c1-2-29-14-11-26-24(29)19-28(18-22-7-5-15-30-22)16-20-9-12-27(13-10-20)17-21-6-3-4-8-23(21)25/h3-4,6,8,11,14,20,22H,2,5,7,9-10,12-13,15-19H2,1H3
• InChIKey: PZPMXZPSMWXHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2928462
• LogD (pH = 7.4): 1.9376519
• Log P: 3.222994
• 摩尔折射率: 119.8806 cm^3
• 极化性: 46.21122 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.17
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8