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

• ChemBase编号: 437288
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1(c(nnc1C1CCN(C2Cc3c(C2)cccc3)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C21H26N6/c1-25-20(14-26-11-8-22-15-26)23-24-21(25)16-6-9-27(10-7-16)19-12-17-4-2-3-5-18(17)13-19/h2-5,8,11,15-16,19H,6-7,9-10,12-14H2,1H3
• InChIKey: XDOJTZAOVUVADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)-4-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): -2.1311815
• LogD (pH = 7.4): -0.28792334
• Log P: 1.7433263
• 摩尔折射率: 108.4312 cm^3
• 极化性: 40.3542 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: 2.22
• LOG S: -2.73
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4