2-[4-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)piperidin-1-yl]-1,3-benzoxazole

• ChemBase编号: 466312
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3Cc4c([nH]nc4)CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H30N6O2/c31-23(30-14-9-20-18(16-30)15-25-27-20)17-5-10-28(11-6-17)19-7-12-29(13-8-19)24-26-21-3-1-2-4-22(21)32-24/h1-4,15,17,19H,5-14,16H2,(H,25,27)
• InChIKey: WKOSPPMUXYQEES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)piperidin-1-yl]-1,3-benzoxazole
• IUPAC传统名: 2-[4-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-1-yl)piperidin-1-yl]-1,3-benzoxazole
• 别名: 1'-(1,3-benzoxazol-2-yl)-4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• Acid pKa: 12.976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5594642
• LogD (pH = 7.4): 0.05936252
• Log P: 1.6123308
• 摩尔折射率: 123.6711 cm^3
• 极化性: 47.686375 Å^3
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.53
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 3