1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenyl}imidazolidin-2-one

• ChemBase编号: 320866
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: C1(=O)N(c2ccc(CN(C3CN(Cc4c(F)cccc4)CCC3)C)cc2)CCN1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C23H29FN4O/c1-26(15-18-8-10-20(11-9-18)28-14-12-25-23(28)29)21-6-4-13-27(17-21)16-19-5-2-3-7-22(19)24/h2-3,5,7-11,21H,4,6,12-17H2,1H3,(H,25,29)
• InChIKey: HOZVQFOOUYUILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]phenyl}imidazolidin-2-one
• 别名: 1-(4-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31562135
• LogD (pH = 7.4): 1.2203982
• Log P: 3.0864086
• 摩尔折射率: 114.2433 cm^3
• 极化性: 43.747578 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.39
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6