methyl 4-{[4-(benzyloxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 571383
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(CN2CCC(CC2)OCc2ccccc2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-23-18(22)17-15(11-19-20-17)12-21-9-7-16(8-10-21)24-13-14-5-3-2-4-6-14/h2-6,11,16H,7-10,12-13H2,1H3,(H,19,20)
• InChIKey: BSBHFCBKONLTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(benzyloxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(benzyloxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(benzyloxy)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50118536
• LogD (pH = 7.4): 1.9206629
• Log P: 2.0938132
• 摩尔折射率: 93.0295 cm^3
• 极化性: 35.542126 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.18
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7