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

• ChemBase编号: 685702
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-24-17(23)9-14-8-16(21-20-14)12-3-6-22(7-4-12)11-13-2-5-19-10-15(13)18/h2,5,8,10,12H,3-4,6-7,9,11H2,1H3,(H,20,21)
• InChIKey: FMAGOAFPVFFEOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2306078
• LogD (pH = 7.4): 1.4548966
• Log P: 1.8879281
• 摩尔折射率: 93.3808 cm^3
• 极化性: 35.79892 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: 1.04
• LOG S: -1.62
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6