1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 640297
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c1([nH]nc(c1)CNC1CCN(c2ccc(CC(=O)N3CCC(CC3)O)cc2)CC1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C28H35N5O2/c34-26-12-16-33(17-13-26)28(35)18-21-6-8-25(9-7-21)32-14-10-23(11-15-32)29-20-24-19-27(31-30-24)22-4-2-1-3-5-22/h1-9,19,23,26,29,34H,10-18,20H2,(H,30,31)
• InChIKey: HPZPPGKNFFCMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-2-[4-(4-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)phenyl]ethanone
• 别名: 1-{[4-(4-{[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}-1-piperidinyl)phenyl]acetyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 11.522261
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.80437875
• LogD (pH = 7.4): 0.88463354
• Log P: 1.9986207
• 摩尔折射率: 140.082 cm^3
• 极化性: 54.663147 Å^3
• 极化表面积: 84.49 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: 3
• Log P: 3.37
• LOG S: -5.62
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 7