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

• ChemBase编号: 504624
• 分子式: C27H39FN6
• 平均质量: 466.6371632
• 单一同位素质量: 466.3220235
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)C
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C27H39FN6/c1-6-34-19-25(21(3)30-34)18-33-13-11-22(12-14-33)27(15-23-9-7-8-10-26(23)28)31(4)16-24-17-32(5)29-20(24)2/h7-10,17,19,22,27H,6,11-16,18H2,1-5H3
• InChIKey: OZOUMGBQKOHYNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4190514
• LogD (pH = 7.4): 0.69721156
• Log P: 3.8173943
• 摩尔折射率: 160.475 cm^3
• 极化性: 52.32602 Å^3
• 极化表面积: 42.12 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.27
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 8