methyl 2-{5-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetate

• ChemBase编号: 364911
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c3c(ncc2)cccc3)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-27-21(26)13-17-12-20(24-23-17)15-7-10-25(11-8-15)14-16-6-9-22-19-5-3-2-4-18(16)19/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,23,24)
• InChIKey: PHFXQCHHPVNVBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6320414
• LogD (pH = 7.4): 0.85740805
• Log P: 2.6592104
• 摩尔折射率: 104.6542 cm^3
• 极化性: 41.40367 Å^3
• 极化表面积: 71.11 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: 1.55
• LOG S: -2.17
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6