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

• ChemBase编号: 371886
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1ccnc1C
• InChI: InChI=1S/C22H28N6/c1-16-23-9-12-28(16)15-21-24-25-22(26(21)2)17-7-10-27(11-8-17)20-13-18-5-3-4-6-19(18)14-20/h3-6,9,12,17,20H,7-8,10-11,13-15H2,1-2H3
• InChIKey: CXHKDPIOTXFAPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-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): -2.4876595
• LogD (pH = 7.4): -0.32587296
• Log P: 1.866391
• 摩尔折射率: 112.8719 cm^3
• 极化性: 42.1187 Å^3
• 极化表面积: 51.77 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: 2.3
• LOG S: -2.9
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4