1-methyl-4-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propoxy}piperidine

• ChemBase编号: 729576
• 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)c(nc[nH]1)C
• Canonical SMILES: CN1CCC(CC1)OCCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H25N5O/c1-13-15(19-12-18-13)16-17-6-10-21(16)7-3-11-22-14-4-8-20(2)9-5-14/h6,10,12,14H,3-5,7-9,11H2,1-2H3,(H,18,19)
• InChIKey: HVQHMHGVQWKJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propoxy}piperidine
• IUPAC传统名: 1-methyl-4-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propoxy}piperidine
• 别名: 5'-methyl-1-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• LogD (pH = 7.4): -1.5414221
• Log P: 0.075913735
• 摩尔折射率: 97.7949 cm^3
• 极化性: 33.966988 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.192263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6950152

Provided by Chembridge

• Log P: 1.34
• LOG S: -1.55
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1