methyl 4-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 773755
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C24H27N3O2/c1-17-5-3-6-20(13-17)22-14-25-26-23(22)21-7-4-12-27(16-21)15-18-8-10-19(11-9-18)24(28)29-2/h3,5-6,8-11,13-14,21H,4,7,12,15-16H2,1-2H3,(H,25,26)
• InChIKey: XZOTYEVUNRGBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.399037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2604334
• LogD (pH = 7.4): 2.7669716
• Log P: 4.5377436
• 摩尔折射率: 117.1321 cm^3
• 极化性: 45.662636 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5