1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one

• ChemBase编号: 463825
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(C(=O)CC2=CCNCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)CC1=CCNCC1
• InChI: InChI=1S/C22H28N4O/c27-22(15-18-6-10-23-11-7-18)26-12-8-19(9-13-26)21-16-20(24-25-21)14-17-4-2-1-3-5-17/h1-6,16,19,23H,7-15H2,(H,24,25)
• InChIKey: CEGVIKBTVWQBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethanone
• 别名: 4-{2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.582347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3432237
• LogD (pH = 7.4): -0.32074523
• Log P: 1.8427017
• 摩尔折射率: 109.7029 cm^3
• 极化性: 41.631035 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.7
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5