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

• ChemBase编号: 327839
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(C(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(13-24-10-6-15(26)7-11-24)21-22-18(23)14-4-3-9-25(12-14)19(27)16-5-2-8-20-16/h2,5,8,14-15,20,26H,3-4,6-7,9-13H2,1H3
• InChIKey: TVQFCHRPSNUQRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6464877
• LogD (pH = 7.4): -0.74351585
• Log P: -0.70282495
• 摩尔折射率: 105.3107 cm^3
• 极化性: 39.13545 Å^3
• 极化表面积: 90.28 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: 5
• 质子供体: 2
• Log P: -2.04
• LOG S: -1.48
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4