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

• ChemBase编号: 573765
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(ccc2)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-15-5-4-6-18(13-15)21(28)26-10-7-17(8-11-26)20-24-23-19(25(20)3)14-27-12-9-22-16(27)2/h4-6,9,12-13,17H,7-8,10-11,14H2,1-3H3
• InChIKey: QCRURKOCMNECGI-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-(3-methylbenzoyl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(3-methylbenzoyl)piperidine
• 别名: 1-(3-methylbenzoyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34299746
• LogD (pH = 7.4): 1.1257882
• Log P: 1.3480912
• 摩尔折射率: 110.5074 cm^3
• 极化性: 40.632736 Å^3
• 极化表面积: 68.84 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: 0.61
• LOG S: -2.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4