1-(4-benzylpiperazin-1-yl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 656669
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)c(nc(cc1)C)O
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1ccc(nc1O)C
• InChI: InChI=1S/C26H34N4O3/c1-20-9-11-23(25(32)27-20)26(33)30-13-5-8-22(19-30)10-12-24(31)29-16-14-28(15-17-29)18-21-6-3-2-4-7-21/h2-4,6-7,9,11,22H,5,8,10,12-19H2,1H3,(H,27,32)
• InChIKey: PHLVGPQLTNYRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(2-hydroxy-6-methylpyridine-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 3-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-6-methyl-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.182538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5091547
• LogD (pH = 7.4): 2.9424214
• Log P: 3.1220648
• 摩尔折射率: 129.4181 cm^3
• 极化性: 49.44989 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 2.86
• LOG S: -4.12
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6