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

• ChemBase编号: 511015
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H37N5O/c1-19(2)15-20-16-21(26-25-20)17-27-10-4-5-23(18-27)29-13-11-28(12-14-29)22-6-8-24(30-3)9-7-22/h6-9,16,19,23H,4-5,10-15,17-18H2,1-3H3,(H,25,26)
• InChIKey: MBMQWKHRUPGWKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0171039
• LogD (pH = 7.4): 2.8089216
• Log P: 3.8187475
• 摩尔折射率: 124.8313 cm^3
• 极化性: 47.693096 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.75
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 5