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

• ChemBase编号: 664862
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H31N7O/c1-23-12-7-20-17(23)13-25-8-3-15(4-9-25)19-22-21-18(24(19)2)14-26-10-5-16(27)6-11-26/h7,12,15-16,27H,3-6,8-11,13-14H2,1-2H3
• InChIKey: JWAMJGYPXDEODV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.493281
• LogD (pH = 7.4): -1.2507519
• Log P: -1.0368408
• 摩尔折射率: 107.6778 cm^3
• 极化性: 40.435204 Å^3
• 极化表面积: 75.24 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: 1
• Log P: -0.57
• LOG S: -1.74
• 极化表面积: 75.24 Å^2
• 可自由旋转的化学键: 5