4-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 657335
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H27N5O2/c1-3-4-8-21-11-7-18-15(21)13-5-9-22(10-6-13)16(23)14-12-20(2)17(24)19-14/h7,11,13-14H,3-6,8-10,12H2,1-2H3,(H,19,24)
• InChIKey: LWPPAXZOHIQDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.324696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39354265
• LogD (pH = 7.4): 0.25723064
• Log P: 0.28789046
• 摩尔折射率: 91.2712 cm^3
• 极化性: 34.970955 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5