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

• ChemBase编号: 385963
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: n1(nc(cn1)CNC1CCN(c2ccc(CC(=O)N3CCC(CC3)O)cc2)CC1)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C27H34N6O2/c34-26-12-16-32(17-13-26)27(35)18-21-6-8-24(9-7-21)31-14-10-22(11-15-31)28-19-23-20-29-33(30-23)25-4-2-1-3-5-25/h1-9,20,22,26,28,34H,10-19H2
• InChIKey: IXHVXRKFBCVYKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9625567
• LogD (pH = 7.4): 0.82080495
• Log P: 1.522
• 摩尔折射率: 148.9905 cm^3
• 极化性: 53.08046 Å^3
• 极化表面积: 86.52 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: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -5.41
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 7