[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]methylamine

• ChemBase编号: 317864
• 分子式: C30H36FN5
• 平均质量: 485.6387432
• 单一同位素质量: 485.2954744
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2c3ncccc3ccc2)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CC(N(Cc1cn(nc1C)C)C)C1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C30H36FN5/c1-22-27(20-35(3)33-22)19-34(2)29(18-23-9-11-28(31)12-10-23)24-13-16-36(17-14-24)21-26-7-4-6-25-8-5-15-32-30(25)26/h4-12,15,20,24,29H,13-14,16-19,21H2,1-3H3
• InChIKey: HJRFHQKPWWKFDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(4-fluorophenyl)-1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)-N-methyl-1-[1-(8-quinolinylmethyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6781564
• LogD (pH = 7.4): 0.9359495
• Log P: 5.059011
• 摩尔折射率: 156.1528 cm^3
• 极化性: 56.807686 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8