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

• ChemBase编号: 407424
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(Cc2c(nc[nH]2)C)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H31N7O/c1-14-17(21-13-20-14)11-26-7-3-4-15(10-26)19-23-22-18(24(19)2)12-25-8-5-16(27)6-9-25/h13,15-16,27H,3-12H2,1-2H3,(H,20,21)
• InChIKey: ZIHAZGDIYAIUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(4-methyl-5-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• 别名: 1-[(4-methyl-5-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.024169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.791635
• LogD (pH = 7.4): -1.9897361
• Log P: -1.1264046
• 摩尔折射率: 107.7691 cm^3
• 极化性: 40.439068 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.58
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5