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

• ChemBase编号: 541089
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(CC1)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-31-25-11-7-8-21(18-25)26-22(20-30(27-26)24-9-3-2-4-10-24)19-28-16-12-23(13-17-28)29-14-5-6-15-29/h2-4,7-11,18,20,23H,5-6,12-17,19H2,1H3
• InChIKey: AMOWWKPWEQPMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1-{[3-(3-methoxyphenyl)-1-phenyl-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): -0.6640795
• LogD (pH = 7.4): 1.2866884
• Log P: 4.3084693
• 摩尔折射率: 127.1819 cm^3
• 极化性: 50.99064 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: 4.42
• LOG S: -4.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5