1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 854053
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)CCCN2CCCCC2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)CCCN1CCCCC1
• InChI: InChI=1S/C19H32N4O2/c1-21-15-9-20-19(21)18(25)16-7-13-23(14-8-16)17(24)6-5-12-22-10-3-2-4-11-22/h9,15-16,18,25H,2-8,10-14H2,1H3
• InChIKey: RNZCYLUKMCIGHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1-piperidinyl)butanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 13.328715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1377752
• LogD (pH = 7.4): -1.412253
• Log P: 0.5780646
• 摩尔折射率: 99.3634 cm^3
• 极化性: 38.424183 Å^3
• 极化表面积: 61.6 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: 1.14
• LOG S: -2.71
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6