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

• ChemBase编号: 482271
• 分子式: C26H34FN5
• 平均质量: 435.5800632
• 单一同位素质量: 435.27982433
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2ccncc2)CC1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN(C(C1CCN(CC1)Cc1ccncc1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H34FN5/c1-20-24(19-31(3)29-20)18-30(2)26(16-23-6-4-5-7-25(23)27)22-10-14-32(15-11-22)17-21-8-12-28-13-9-21/h4-9,12-13,19,22,26H,10-11,14-18H2,1-3H3
• InChIKey: QMJDQDDZTULUDW-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-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-[1-(4-pyridinylmethyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6170845
• LogD (pH = 7.4): 0.48523465
• Log P: 3.6836836
• 摩尔折射率: 140.0746 cm^3
• 极化性: 49.258953 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8