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

• ChemBase编号: 724754
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)CC2=CCNCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl)CC1=CCNCC1
• InChI: InChI=1S/C21H25ClN4O/c22-18-4-2-1-3-17(18)20-14-19(24-25-20)16-7-11-26(12-8-16)21(27)13-15-5-9-23-10-6-15/h1-5,14,16,23H,6-13H2,(H,24,25)
• InChIKey: AHCMFXWUKWBFTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6714135
• LogD (pH = 7.4): 0.35067022
• Log P: 2.514112
• 摩尔折射率: 109.9585 cm^3
• 极化性: 43.097927 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4