{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 406591
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: n1(ncc(c1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29FN4O/c1-18-7-8-21(29-18)17-27-11-9-19(10-12-27)14-26(2)15-20-13-25-28(16-20)23-6-4-3-5-22(23)24/h3-8,13,16,19H,9-12,14-15,17H2,1-2H3
• InChIKey: YTOTYMZIRNPUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5677388
• LogD (pH = 7.4): 0.7585495
• Log P: 3.614851
• 摩尔折射率: 115.6011 cm^3
• 极化性: 44.177334 Å^3
• 极化表面积: 37.44 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: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.07
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7