[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine

• ChemBase编号: 372673
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: n1(ncc(c1)CN1CCC(C(N(C)C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: CN(C(C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F)C)C
• InChI: InChI=1S/C19H27FN4/c1-15(22(2)3)17-7-9-23(10-8-17)13-16-12-21-24(14-16)19-6-4-5-18(20)11-19/h4-6,11-12,14-15,17H,7-10,13H2,1-3H3
• InChIKey: PAIAFTULRFUBQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine
• IUPAC传统名: [1-(1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)ethyl]dimethylamine
• 别名: 1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2351701
• LogD (pH = 7.4): -0.7750766
• Log P: 3.047145
• 摩尔折射率: 97.8667 cm^3
• 极化性: 37.798107 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5