1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 448491
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H27N3O/c1-17-4-7-19(8-5-17)22-14-25-26-24(22)21-3-2-11-27(16-21)15-18-6-9-23-20(13-18)10-12-28-23/h4-9,13-14,21H,2-3,10-12,15-16H2,1H3,(H,25,26)
• InChIKey: CGPNREFTMCXNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.457665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1017652
• LogD (pH = 7.4): 2.549755
• Log P: 4.416484
• 摩尔折射率: 114.8796 cm^3
• 极化性: 44.825104 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.82
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4