3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 656630
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: c1(c(nccc1)NC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CNc1ncccc1CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4/c1-20-18-16(5-3-7-21-18)14-23-10-8-22(9-11-23)13-15-4-2-6-17(19)12-15/h2-7,12H,8-11,13-14H2,1H3,(H,20,21)
• InChIKey: WDPAKXOZDWZDBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: 3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylpyridin-2-amine
• 别名: 3-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32300168
• LogD (pH = 7.4): 2.0811682
• Log P: 2.4785004
• 摩尔折射率: 93.8302 cm^3
• 极化性: 35.02153 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.29
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5