1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 755543
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(C(n1cccc1)Cc1nc[nH]c1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(n1cccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H25N5O2/c1-16-4-5-19(23-13-16)21(28)6-10-26(11-7-21)20(27)18(25-8-2-3-9-25)12-17-14-22-15-24-17/h2-5,8-9,13-15,18,28H,6-7,10-12H2,1H3,(H,22,24)
• InChIKey: IVJOAYHTKAVYON-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-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propan-1-one
• 别名: 1-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.914723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28127933
• LogD (pH = 7.4): 1.1281964
• Log P: 1.1795435
• 摩尔折射率: 105.6424 cm^3
• 极化性: 40.735245 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.48
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5