1-ethyl-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}piperidin-4-amine

• ChemBase编号: 781269
• 分子式: C19H27FN4
• 平均质量: 330.4428832
• 单一同位素质量: 330.2219751
• SMILES: n1(c(c(cn1)C(NC1CCN(CC1)CC)C)C)c1cc(F)ccc1
• Canonical SMILES: CCN1CCC(CC1)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H27FN4/c1-4-23-10-8-17(9-11-23)22-14(2)19-13-21-24(15(19)3)18-7-5-6-16(20)12-18/h5-7,12-14,17,22H,4,8-11H2,1-3H3
• InChIKey: JMXOLJMRBMNBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-ethyl-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}piperidin-4-amine
• 别名: 1-ethyl-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3663616
• LogD (pH = 7.4): 0.17723829
• Log P: 2.7598655
• 摩尔折射率: 97.6523 cm^3
• 极化性: 37.717976 Å^3
• 极化表面积: 33.09 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.47
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4