methyl 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 536061
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(CN2CCC(CC2)(C(=O)C)c2ccccc2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-14(23)19(16-6-4-3-5-7-16)8-10-22(11-9-19)13-15-12-20-21-17(15)18(24)25-2/h3-7,12H,8-11,13H2,1-2H3,(H,20,21)
• InChIKey: ROSHNAZKXKIVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192604
• LogD (pH = 7.4): 2.3881197
• Log P: 2.5007083
• 摩尔折射率: 96.4704 cm^3
• 极化性: 36.766197 Å^3
• 极化表面积: 75.29 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: 1
• Log P: 1.09
• LOG S: -1.61
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6