6-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 425692
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: N1(c2ncc(C(=O)N)cc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C23H30N6O2/c24-23(31)19-7-8-21(26-16-19)29-11-3-4-18(17-29)6-9-22(30)28-14-12-27(13-15-28)20-5-1-2-10-25-20/h1-2,5,7-8,10,16,18H,3-4,6,9,11-15,17H2,(H2,24,31)
• InChIKey: GQTWJEUKGXKTHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pyridine-3-carboxamide
• 别名: 6-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.156452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8898826
• LogD (pH = 7.4): 1.8051581
• Log P: 1.848384
• 摩尔折射率: 121.5234 cm^3
• 极化性: 45.101234 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -5.56
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6