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

• ChemBase编号: 527308
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C25H37N5O2/c1-19(2)16-20-17-23(27(3)26-20)25(31)30-11-7-8-21(18-30)28-12-14-29(15-13-28)22-9-5-6-10-24(22)32-4/h5-6,9-10,17,19,21H,7-8,11-16,18H2,1-4H3
• InChIKey: GRQIVOOKXVBIPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5162753
• LogD (pH = 7.4): 3.0230386
• Log P: 3.2473707
• 摩尔折射率: 140.3208 cm^3
• 极化性: 48.919655 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.7
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4