1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 416744
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCC(c3ncc(cc3)C)(CC1)O)CCCC2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-15-6-8-19(22-14-15)21(27)10-12-25(13-11-21)20(26)9-7-18-16-4-2-3-5-17(16)23-24-18/h6,8,14,27H,2-5,7,9-13H2,1H3,(H,23,24)
• InChIKey: QUZZMVLRKHKXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 4-(5-methylpyridin-2-yl)-1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6195365
• LogD (pH = 7.4): 1.7365849
• Log P: 1.7383208
• 摩尔折射率: 105.0983 cm^3
• 极化性: 39.907627 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.97
• LOG S: -3.57
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4