3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4-methylpent-3-en-1-yl)piperidine

• ChemBase编号: 453569
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CCC=C(C)C)CCC1)C
• Canonical SMILES: CC(=CCCN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C19H30N6/c1-15(2)7-5-10-24-11-6-8-17(13-24)19-22-21-18(23(19)4)14-25-12-9-20-16(25)3/h7,9,12,17H,5-6,8,10-11,13-14H2,1-4H3
• InChIKey: HXWASYKWLXCGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4-methylpent-3-en-1-yl)piperidine
• IUPAC传统名: 3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(4-methylpent-3-en-1-yl)piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4-methylpent-3-en-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7113106
• LogD (pH = 7.4): -0.40807617
• Log P: 1.5594158
• 摩尔折射率: 104.2437 cm^3
• 极化性: 38.69176 Å^3
• 极化表面积: 51.77 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: 2.91
• LOG S: -3.17
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6