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

• ChemBase编号: 703325
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c2n(ccn2)C)n(c2ccc(OC3CCN(CC3)C)cc2)ccn1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C19H23N5O/c1-22-11-7-17(8-12-22)25-16-5-3-15(4-6-16)24-14-10-21-19(24)18-20-9-13-23(18)2/h3-6,9-10,13-14,17H,7-8,11-12H2,1-2H3
• InChIKey: VQTPMLSESQDPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenoxy}piperidine
• IUPAC传统名: 1-methyl-4-{4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenoxy}piperidine
• 别名: 1-methyl-1'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-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): -0.95543855
• LogD (pH = 7.4): 0.8588085
• Log P: 2.1130664
• 摩尔折射率: 128.8392 cm^3
• 极化性: 38.108376 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 3.17
• LOG S: -3.36
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 4