N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 650201
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: n1(c(c(cn1)C(NC1CCN(CC1)CCc1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C25H31FN4/c1-19(25-18-27-30(20(25)2)24-10-6-9-22(26)17-24)28-23-12-15-29(16-13-23)14-11-21-7-4-3-5-8-21/h3-10,17-19,23,28H,11-16H2,1-2H3
• InChIKey: OFFVAGDRJPBWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-(2-phenylethyl)piperidin-4-amine
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5965566
• LogD (pH = 7.4): 1.8826979
• Log P: 4.416192
• 摩尔折射率: 122.2713 cm^3
• 极化性: 47.256702 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.34
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7