1-(2-methoxyphenyl)-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 644316
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-14-18(23-22-16)21(27)26-9-5-6-17(15-26)24-10-12-25(13-11-24)19-7-3-4-8-20(19)28-2/h3-4,7-8,14,17H,5-6,9-13,15H2,1-2H3,(H,22,23)
• InChIKey: CXMOWMYOAFYBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(2-methoxyphenyl)-4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 10.898462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5531387
• LogD (pH = 7.4): 2.0246162
• Log P: 2.2256114
• 摩尔折射率: 111.637 cm^3
• 极化性: 41.642834 Å^3
• 极化表面积: 64.7 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: 1
• Log P: 1.55
• LOG S: -3.71
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3