4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 794071
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(N1CCN(CC1)CCCOc1ccc(F)cc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-22-19-15-16(7-8-23-19)20(26)25-12-10-24(11-13-25)9-2-14-27-18-5-3-17(21)4-6-18/h3-8,15H,2,9-14H2,1H3,(H,22,23)
• InChIKey: YIYMDLXNRBZDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-N-methylpyridin-2-amine
• IUPAC传统名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-N-methylpyridin-2-amine
• 别名: 4-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3698908
• LogD (pH = 7.4): 1.7029094
• Log P: 1.8146323
• 摩尔折射率: 104.9643 cm^3
• 极化性: 38.87891 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7