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

• ChemBase编号: 637580
• 分子式: C27H34F2N4
• 平均质量: 452.5824664
• 单一同位素质量: 452.27515355
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C27H34F2N4/c1-20-24(19-32(3)30-20)18-31(2)27(16-23-8-4-5-10-26(23)29)22-11-13-33(14-12-22)17-21-7-6-9-25(28)15-21/h4-10,15,19,22,27H,11-14,16-18H2,1-3H3
• InChIKey: VDRGLVRKPHUNGQ-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-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(3-fluorobenzyl)-4-piperidinyl]-2-(2-fluorophenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1234062
• LogD (pH = 7.4): 2.005321
• Log P: 5.044058
• 摩尔折射率: 142.4479 cm^3
• 极化性: 49.803745 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.51
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8