1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 438049
• 分子式: C21H28ClN5O
• 平均质量: 401.93292
• 单一同位素质量: 401.19823822
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H28ClN5O/c1-17-7-9-27(23-17)16-21(28)26-8-3-6-20(15-26)25-12-10-24(11-13-25)19-5-2-4-18(22)14-19/h2,4-5,7,9,14,20H,3,6,8,10-13,15-16H2,1H3
• InChIKey: NSHJCGKHYALLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42361927
• LogD (pH = 7.4): 2.0863872
• Log P: 2.4773624
• 摩尔折射率: 123.8368 cm^3
• 极化性: 43.036148 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4