ethyl 4-{2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}piperidine-1-carboxylate

• ChemBase编号: 503186
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c2n(ccn2)C(C)C)n(C2CCN(C(=O)OCC)CC2)ccn1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1nccn1C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-24-17(23)20-9-5-14(6-10-20)22-12-8-19-16(22)15-18-7-11-21(15)13(2)3/h7-8,11-14H,4-6,9-10H2,1-3H3
• InChIKey: XRWLQRXUHZYYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazol-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1-isopropylimidazol-2-yl)imidazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(1'-isopropyl-1H,1'H-2,2'-biimidazol-1-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4736681
• LogD (pH = 7.4): 1.5874549
• Log P: 1.5891556
• 摩尔折射率: 112.0899 cm^3
• 极化性: 34.9219 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5