(1-methyl-1H-imidazol-2-yl)({1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-4-yl})methanol

• ChemBase编号: 555326
• 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)C2CCN(CC2)C(C)C)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)22-9-6-16(7-10-22)19(25)23-11-4-15(5-12-23)17(24)18-20-8-13-21(18)3/h8,13-17,24H,4-7,9-12H2,1-3H3
• InChIKey: YYUAONNENAKVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidin-4-yl})methanol
• IUPAC传统名: [1-(1-isopropylpiperidine-4-carbonyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: {1-[(1-isopropyl-4-piperidinyl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.127652
• LogD (pH = 7.4): -1.363879
• Log P: 0.5705348
• 摩尔折射率: 99.2317 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4