[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}ethyl]methylamine

• ChemBase编号: 492632
• 分子式: C27H35FN4O
• 平均质量: 450.5914032
• 单一同位素质量: 450.27948998
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(CC1)C/C=C/c1occc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C/C=C/c1ccco1)Cc1ccccc1F)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H35FN4O/c1-21-24(20-31(3)29-21)19-30(2)27(18-23-8-4-5-11-26(23)28)22-12-15-32(16-13-22)14-6-9-25-10-7-17-33-25/h4-11,17,20,22,27H,12-16,18-19H2,1-3H3/b9-6+
• InChIKey: GUDZMRGWRUMPJU-RMKNXTFCSA-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-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-1-{1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-piperidinyl}-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3316529
• LogD (pH = 7.4): 1.8069702
• Log P: 4.5715184
• 摩尔折射率: 144.941 cm^3
• 极化性: 50.54081 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.49
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 9