3-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 569381
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C25H38N6O/c1-20(2)16-22-17-23(28-27-22)19-29-11-5-6-21(18-29)8-9-25(32)31-14-12-30(13-15-31)24-7-3-4-10-26-24/h3-4,7,10,17,20-21H,5-6,8-9,11-16,18-19H2,1-2H3,(H,27,28)
• InChIKey: ZSWUGUHHZWFJMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3546505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40800235
• LogD (pH = 7.4): 2.8816164
• Log P: 3.293639
• 摩尔折射率: 130.391 cm^3
• 极化性: 49.474483 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.13
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 7