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

• ChemBase编号: 639954
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C22H31N5O2/c1-18-9-11-27(23-18)17-22(28)26-10-5-6-19(16-26)24-12-14-25(15-13-24)20-7-3-4-8-21(20)29-2/h3-4,7-9,11,19H,5-6,10,12-17H2,1-2H3
• InChIKey: AYHCZZSKBVTAHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15093055
• LogD (pH = 7.4): 1.4295223
• Log P: 1.7156465
• 摩尔折射率: 125.4952 cm^3
• 极化性: 43.68628 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.9
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4