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

• ChemBase编号: 574301
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: c1(n(ccn1)C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1nccn1C)CC1CCCO1
• InChI: InChI=1S/C23H33FN4O/c1-26-13-10-25-23(26)18-28(17-21-6-4-14-29-21)15-19-8-11-27(12-9-19)16-20-5-2-3-7-22(20)24/h2-3,5,7,10,13,19,21H,4,6,8-9,11-12,14-18H2,1H3
• InChIKey: LPAALVAXGJTZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(1-methyl-1H-imidazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(1-methylimidazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-[(1-methyl-1H-imidazol-2-yl)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): -1.6495602
• LogD (pH = 7.4): 1.5779969
• Log P: 2.8661861
• 摩尔折射率: 115.132 cm^3
• 极化性: 44.37014 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.19
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8