[5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 623471
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C21H30N4O2/c1-24-20(22-23-21(24)14-26)10-15-6-8-25(9-7-15)13-18-11-16-4-3-5-17(16)12-19(18)27-2/h11-12,15,26H,3-10,13-14H2,1-2H3
• InChIKey: CRHVJRAVHOKSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: [5-({1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.09
• 极化表面积: 63.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.839788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0824089
• LogD (pH = 7.4): 0.6683156
• Log P: 1.7965963
• 摩尔折射率: 108.9677 cm^3
• 极化性: 40.84142 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6