N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

• ChemBase编号: 759030
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN4O/c1-24-11-8-19(9-12-24)25(10-3-13-26-2)15-17-14-22-23-20(17)16-4-6-18(21)7-5-16/h4-7,14,19H,3,8-13,15H2,1-2H3,(H,22,23)
• InChIKey: BBYZRUJRNHJUNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.5013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5599756
• LogD (pH = 7.4): -0.3706042
• Log P: 2.4343946
• 摩尔折射率: 104.6287 cm^3
• 极化性: 41.005184 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.83
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8