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

• ChemBase编号: 360903
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCOCC2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(C1CCOCC1)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N6O2/c1-14-20-7-10-25(14)13-17-21-22-18(23(17)2)15-3-8-24(9-4-15)19(26)16-5-11-27-12-6-16/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3
• InChIKey: CAIHDTJSBBFSAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6035931
• LogD (pH = 7.4): -0.8208018
• Log P: -0.59849876
• 摩尔折射率: 103.5464 cm^3
• 极化性: 38.69957 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4