1-methyl-4-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propoxy}piperidine

• ChemBase编号: 780711
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2n(ccn2)CCCOC2CCN(CC2)C)n(ccn1)C
• Canonical SMILES: CN1CCC(CC1)OCCCn1ccnc1c1nccn1C
• InChI: InChI=1S/C16H25N5O/c1-19-9-4-14(5-10-19)22-13-3-8-21-12-7-18-16(21)15-17-6-11-20(15)2/h6-7,11-12,14H,3-5,8-10,13H2,1-2H3
• InChIKey: GLGLYKZHBJZBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propoxy}piperidine
• IUPAC传统名: 1-methyl-4-{3-[2-(1-methylimidazol-2-yl)imidazol-1-yl]propoxy}piperidine
• 别名: 1-methyl-1'-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6983004
• LogD (pH = 7.4): -0.9792467
• Log P: 0.6257634
• 摩尔折射率: 108.188 cm^3
• 极化性: 33.297066 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 1.51
• LOG S: -1.69
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6