1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 472080
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1[nH]c2c(c1CCC(=O)N1CC(O)(CO)CCC1)CCCC2
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H25N3O3/c20-11-16(22)8-3-9-19(10-16)15(21)7-6-14-12-4-1-2-5-13(12)17-18-14/h20,22H,1-11H2,(H,17,18)
• InChIKey: QYCLKVJKSUXDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-(hydroxymethyl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.55467
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.099354975
• LogD (pH = 7.4): 0.09954659
• Log P: 0.09954934
• 摩尔折射率: 84.0449 cm^3
• 极化性: 31.947914 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.52
• LOG S: -1.89
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4