[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}ethyl]methylamine

• ChemBase编号: 780956
• 分子式: C26H35FN4O
• 平均质量: 438.5807032
• 单一同位素质量: 438.27948998
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C26H35FN4O/c1-19-9-10-24(32-19)18-31-13-11-21(12-14-31)26(15-22-7-5-6-8-25(22)27)29(3)16-23-17-30(4)28-20(23)2/h5-10,17,21,26H,11-16,18H2,1-4H3
• InChIKey: OLBCFWCQUZGUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• LogD (pH = 5.5): -2.182056
• LogD (pH = 7.4): 0.903173
• Log P: 4.1611643
• 摩尔折射率: 139.7721 cm^3
• 极化性: 48.78373 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 4.47
• LOG S: -4.25
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0