methyl 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 535413
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H22N4O3/c1-23-17(22)16-13(9-19-20-16)10-21-8-4-6-15(11-21)24-12-14-5-2-3-7-18-14/h2-3,5,7,9,15H,4,6,8,10-12H2,1H3,(H,19,20)
• InChIKey: KXWVDVFMSPZEAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.112100914
• LogD (pH = 7.4): 1.3207711
• Log P: 1.4150155
• 摩尔折射率: 90.1296 cm^3
• 极化性: 34.659744 Å^3
• 极化表面积: 80.34 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: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: 0.4
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7