1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 359761
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: n1(nc(c(c1)CN1CCC(N2CCCC2)CC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCC(CC1)N1CCCC1)c1ccccc1C
• InChI: InChI=1S/C27H33FN4O/c1-20-7-3-4-8-25(20)32-19-22(27(29-32)21-9-10-26(33-2)24(28)17-21)18-30-15-11-23(12-16-30)31-13-5-6-14-31/h3-4,7-10,17,19,23H,5-6,11-16,18H2,1-2H3
• InChIKey: MYHVEGUAEJSGBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11111433
• LogD (pH = 7.4): 1.9768338
• Log P: 4.9645925
• 摩尔折射率: 132.4395 cm^3
• 极化性: 52.32593 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.71
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5