3-[1-(6-hydroxypyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 719550
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)c2cnc(cc2)O)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C23H29N5O3/c29-21-8-7-19(16-25-21)23(31)28-11-3-4-18(17-28)6-9-22(30)27-14-12-26(13-15-27)20-5-1-2-10-24-20/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2,(H,25,29)
• InChIKey: IWBGWHFFIDPXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-hydroxypyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(6-hydroxypyridine-3-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 5-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)carbonyl]-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.276297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.017076
• LogD (pH = 7.4): 1.8416538
• Log P: 1.8841269
• 摩尔折射率: 118.8691 cm^3
• 极化性: 44.580856 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -4.56
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5